# XC_FUNCTIONAL

References: Ortiz1994, Becke1988, Perdew1996, Zhang1998, Lee1988, Heyd2004, Vosko1980, Goedecker1996, Perdew1981, Tao2003, Wellendorff2012

The eXchange-Correlation functional to use. In case of hybrid functionals, all scaling parameters and potential types have to be specified in the HF section except from a few predefined combinations (see SECTION_PARAMETERS below). CP2K does NOT set it up automatically not even for LibXC functionals. [Edit on GitHub]

SECTION_PARAMETERS: enum = NO_SHORTCUT

  Lone keyword: `NO_SHORTCUT`

  Usage: &xc_functional BLYP

  Valid values:

  - `B3LYP` B3LYP

  - `PBE0` PBE0 (see note in section XC/XC_FUNCTIONAL/PBE)

  - `BLYP` BLYP

  - `BP` BP

  - `PADE` PADE

  - `LDA` Alias for PADE

  - `PBE` PBE (see note in section XC/XC_FUNCTIONAL/PBE)

  - `TPSS` TPSS (not available with LSD, use LIBXC version instead)

  - `HCTH120` HCTH120

  - `OLYP` OLYP

  - `BEEFVDW` BEEFVDW

  - `NO_SHORTCUT` NO_SHORTCUT

  - `NONE` NONE

  Shortcut for the most common functional combinations. These make use of the implementations provided by native CP2K (without LibXC). In case of hybrid functionals (B3LYP, PBE0), set the accuracy-related and system-dependent parameters in the HF section (especially MAX_MEMORY, EPS_SCHWARZ, CUTOFF_RADIUS, POTENTIAL_TYPE) as these are not set automatically. [Edit on GitHub]

Note

Thanks to Libxc there are 600+ functionals available. For ease of browsing their documentation has been inlined into this page. Each of the functionals has a corresponding subsection that, if present, enables the functional.

## Built-in Functionals

BECKE88, BECKE88_LR, BECKE88_LR_ADIABATIC, BECKE97, BECKE_ROUSSEL, BEEF, CS1, GV09, HCTH, KE_GGA, LDA_HOLE_T_C_LR, LYP, LYP_ADIABATIC, OPTX, P86C, PADE, PBE, PBE_HOLE_T_C_LR, PW92, PZ81, TF, TFW, TPSS, VWN, XALPHA, XGGA, XWPBE

## Libxc LDA_X Functionals

LDA_X, 1D_EXPONENTIAL, 1D_SOFT, 2D, ERF, RAE, REL, SLOC, YUKAWA

## Libxc LDA_C Functionals

1D_CSC, 1D_LOOS, 2D_AMGB, 2D_PRM, BR78, CHACHIYO, CHACHIYO_MOD, GK72, GL, GOMBAS, HL, KARASIEV, KARASIEV_MOD, LP96, MCWEENY, ML1, ML2, OB_PW, OB_PZ, OW, OW_LYP, PK09, PMGB06, PW, PW_MOD, PW_RPA, PZ, PZ_MOD, RC04, RPA, RPW92, UPW92, VBH, VWN, VWN_1, VWN_2, VWN_3, VWN_4, VWN_RPA, W20, WIGNER, XALPHA

## Libxc LDA_XC Functionals

1D_EHWLRG_1, 1D_EHWLRG_2, 1D_EHWLRG_3, CORRKSDT, GDSMFB, KSDT, LP_A, LP_B, TETER93, TIH, ZLP

## Libxc LDA_K Functionals

GDS08_WORKER, LP, LP96, TF, ZLP

## Libxc HYB_LDA_XC Functionals

BN05, CAM_LDA0, LDA0

## Libxc GGA_X Functionals

2D_B86, 2D_B86_MGC, 2D_B88, 2D_PBE, AIRY, AK13, AM05, APBE, B86, B86_MGC, B86_R, B88, B88M, B88_6311G, BAYESIAN, BCGP, BEEFVDW, BPCCAC, C09X, CAP, CHACHIYO, DK87_R1, DK87_R2, EB88, ECMV92, EV93, FD_LB94, FD_REVLB94, FT97_A, FT97_B, G96, GAM, GG99, HCTH_A, HERMAN, HJS_B88, HJS_B88_V2, HJS_B97X, HJS_PBE, HJS_PBE_SOL, HTBS, ITYH, ITYH_OPTX, ITYH_PBE, KGG99, KT1, LAG, LAMBDA_CH_N, LAMBDA_LO_N, LAMBDA_OC2_N, LB, LBM, LG93, LSPBE, LSRPBE, LV_RPW86, MB88, MPBE, MPW91, N12, NCAP, OL2, OPTB86B_VDW, OPTB88_VDW, OPTPBE_VDW, OPTX, PBE, PBEA, PBEFE, PBEINT, PBEK1_VDW, PBEPOW, PBETRANS, PBE_JSJR, PBE_MOL, PBE_R, PBE_SOL, PBE_TCA, PW86, PW91, PW91_MOD, Q1D, Q2D, REVSSB_D, RGE2, RPBE, RPW86, S12G, SFAT, SFAT_PBE, SG4, SOGGA, SOGGA11, SSB, SSB_D, SSB_SW, VMT84_GE, VMT84_PBE, VMT_GE, VMT_PBE, WC, WPBEH, XPBE

## Libxc GGA_C Functionals

ACGGA, ACGGAP, AM05, APBE, BMK, CCDF, CHACHIYO, CS1, FT97, GAM, GAPC, GAPLOC, HCTH_A, HYB_TAU_HCTH, LM, LYP, LYPR, MGGAC, N12, N12_SX, OPTC, OP_B88, OP_G96, OP_PBE, OP_PW91, OP_XALPHA, P86, P86VWN, P86VWN_FT, P86_FT, PBE, PBEFE, PBEINT, PBELOC, PBE_JRGX, PBE_MOL, PBE_SOL, PBE_VWN, PW91, Q2D, REGTPSS, REVTCA, RGE2, SCAN_E0, SG4, SOGGA11, SOGGA11_X, SPBE, TAU_HCTH, TCA, TM_LYP, TM_PBE, W94, WI, WI0, WL, XPBE, ZPBEINT, ZPBESOL, ZVPBEINT, ZVPBELOC, ZVPBESOL

## Libxc GGA_XC Functionals

B97_D, B97_GGA1, BEEFVDW, EDF1, HCTH_120, HCTH_147, HCTH_407, HCTH_407P, HCTH_93, HCTH_P14, HCTH_P76, HLE16, KT1, KT2, KT3, MOHLYP, MOHLYP2, MPWLYP1W, NCAP, OBLYP_D, OPBE_D, OPWLYP_D, PBE1W, PBELYP1W, TH1, TH2, TH3, TH4, TH_FC, TH_FCFO, TH_FCO, TH_FL, VV10, XLYP

## Libxc GGA_K Functionals

ABSP1, ABSP2, ABSP3, ABSP4, APBE, APBEINT, BALTIN, DK, ERNZERHOF, EXP4, FR_B88, FR_PW86, GDS08, GE2, GHDS10, GHDS10R, GOLDEN, GP85, GR, LC94, LGAP, LGAP_GE, LIEB, LKT, LLP, LUDENA, MEYER, OL1, OL2, PBE2, PBE3, PBE4, PEARSON, PERDEW, PG1, RATIONAL_P, REVAPBE, REVAPBEINT, TFVW, TFVW_OPT, THAKKAR, TKVLN, TW1, TW2, TW3, TW4, VJKS, VSK, VT84F, VW, YT65

## Libxc HYB_GGA_X Functionals

CAM_S12G, CAM_S12H, N12_SX, S12H, SOGGA11_X

## Libxc HYB_GGA_XC Functionals

APBE0, APF, B1LYP, B1PW91, B1WC, B3LYP, B3LYP3, B3LYP5, B3LYPS, B3LYP_MCM1, B3LYP_MCM2, B3P86, B3PW91, B5050LYP, B97, B97_1, B97_1P, B97_2, B97_3, B97_K, BHANDH, BHANDHLYP, BLYP35, CAMH_B3LYP, CAMY_B3LYP, CAMY_BLYP, CAMY_PBEH, CAM_B3LYP, CAM_O3LYP, CAM_PBEH, CAM_QTP_00, CAM_QTP_01, CAM_QTP_02, CAP0, CASE21, EDF2, HAPBE, HFLYP, HJS_B88, HJS_B97X, HJS_PBE, HJS_PBE_SOL, HPBEINT, HSE03, HSE06, HSE12, HSE12S, HSE_SOL, KMLYP, LB07, LCY_BLYP, LCY_PBE, LC_BLYP, LC_BLYPR, LC_BLYP_EA, LC_BOP, LC_PBEOP, LC_QTP, LC_VV10, LC_WPBE, LC_WPBE08_WHS, LC_WPBEH_WHS, LC_WPBESOL_WHS, LC_WPBE_WHS, LRC_WPBE, LRC_WPBEH, MB3LYP_RC04, MCAM_B3LYP, MPW1K, MPW1LYP, MPW1PBE, MPW1PW, MPW3LYP, MPW3PW, MPWLYP1M, O3LYP, PBE0_13, PBE38, PBE50, PBEB0, PBEH, PBE_2X, PBE_MOL0, PBE_MOLB0, PBE_SOL0, QTP17, RCAM_B3LYP, REVB3LYP, SB98_1A, SB98_1B, SB98_1C, SB98_2A, SB98_2B, SB98_2C, TUNED_CAM_B3LYP, WB97, WB97X, WB97X_D, WB97X_D3, WB97X_V, WC04, WHPBE0, WP04, X3LYP

## Libxc MGGA_X Functionals

2D_JS17, 2D_PRHG07, 2D_PRHG07_PRP10, B00, BJ06, BLOC, BR89, BR89_1, BR89_EXPLICIT, BR89_EXPLICIT_1, EDMGGA, FT98, GDME_0, GDME_KOS, GDME_NV, GDME_VT, GVT4, GX, HLTA, JK, LTA, M06_L, M11_L, MBEEF, MBEEFVDW, MBR, MBRXC_BG, MBRXH_BG, MCML, MGGAC, MK00, MK00B, MN12_L, MN15_L, MODTPSS, MS0, MS1, MS2, MS2B, MS2BS, MS2_REV, MTASK, MVS, MVSB, MVSBS, PBE_GX, PKZB, R2SCAN, R2SCAN01, R2SCANL, R4SCAN, REGTM, REGTPSS, REVM06_L, REVSCAN, REVSCANL, REVTM, REVTPSS, RLDA, RPP09, RPPSCAN, RSCAN, RTPSS, SA_TPSS, SCAN, SCANL, TASK, TAU_HCTH, TB09, TH, TLDA, TM, TPSS, VT84

## Libxc MGGA_C Functionals

B88, B94, BC95, CS, DLDF, HLTAPW, KCIS, KCISK, M05, M05_2X, M06, M06_2X, M06_HF, M06_L, M06_SX, M08_HX, M08_SO, M11, M11_L, MN12_L, MN12_SX, MN15, MN15_L, PKZB, R2SCAN, R2SCAN01, R2SCANL, REVM06, REVM06_L, REVM11, REVSCAN, REVSCAN_VV10, REVTM, REVTPSS, RMGGAC, RPPSCAN, RREGTM, RSCAN, SCAN, SCANL, SCANL_RVV10, SCANL_VV10, SCAN_RVV10, SCAN_VV10, TM, TPSS, TPSSLOC, VSXC

## Libxc MGGA_XC Functionals

B97M_V, CC06, HLE17, LP90, OTPSS_D, TPSSLYP1W, ZLP

## Libxc MGGA_K Functionals

CSK1, CSK4, CSK_LOC1, CSK_LOC4, GEA2, GEA4, L04, L06, PC07, PC07_OPT, PGSL025, RDA

## Libxc HYB_MGGA_X Functionals

BMK, DLDF, JS18, M05, M05_2X, M06, M06_2X, M06_HF, M06_SX, M08_HX, M08_SO, M11, MN12_SX, MN15, MS2H, MVSH, PJS18, REVM06, REVM11, REVSCAN0, SCAN0, TAU_HCTH

## Libxc HYB_MGGA_XC Functionals

B0KCIS, B86B95, B88B95, B94_HYB, B98, BB1K, EDMGGAH, LC_TMLYP, MPW1B95, MPW1KCIS, MPWB1K, MPWKCIS1K, PBE1KCIS, PW6B95, PW86B95, PWB6K, REVTPSSH, TPSS0, TPSS1KCIS, TPSSH, WB97M_V, X1B95, XB1K

## BECKE88

Uses the Becke 88 exchange functional

SCALE_X: real = 1.00000000E+000

  scales the exchange part of the functional

## BECKE88_LR

Uses the Becke 88 longrange exchange functional

OMEGA: real = 1.00000000E+000

  Potential parameter in erf(omega*r)/r

SCALE_X: real = 1.00000000E+000

  scales the exchange part of the functional

## BECKE88_LR_ADIABATIC

Uses the Becke 88 longrange exchange functional in an adiabatic fashion

LAMBDA: real = 1.00000000E+000

  Defines the parameter of the adiabatic curve

OMEGA: real = 1.00000000E+000

  Potential parameter in erf(omega*r)/r

SCALE_X: real = 1.00000000E+000

  scales the exchange part of the functional

## BECKE97

Uses the Becke 97 exchange correlation functional

PARAMETRIZATION: enum = ORIG

  Valid values:

  - `ORIG`

  - `B97GRIMME`

  - `B97_GRIMME`

  - `WB97X-V`

  - `B97-3C`

  switches between the B97 and Grimme parametrization

SCALE_C: real = 1.00000000E+000

  scales the correlation part of the functional

SCALE_X: real = -1.00000000E+000

  scales the exchange part of the functional, if -1 the default for the given parametrization is used

## BECKE_ROUSSEL

Becke Roussel exchange hole model. Can be used as long range correction with a truncated coulomb potential

CUTOFF_RADIUS: real = 0.00000000E+000

  Usage: CUTOFF_RADIUS 2.0

  Defines the cutoff radius for the truncation. If put to zero, the standard full range potential will be used

GAMMA: real = 1.00000000E+000

  Usage: GAMMA 0.8

  Parameter in the exchange hole. Usually this is put to 1.0 or 0.8

SCALE_X: real = 1.00000000E+000

  scales the exchange part of the functional

## BEEF

Uses the BEEFvdW exchange functional

SCALE_X: real = 1.00000000E+000

  scales the exchange part of the functional

## CS1

Uses the CS1 functional

## GGA_C_ACGGA

acGGA, asymptotically corrected GGA correlation

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_C_ACGGAP

acGGA+, asymptotically corrected GGA correlation+

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_C_AM05

Armiento & Mattsson 05

SCALE: real = 1.00000000E+000

  Scales this functional

_ALPHA: real = 2.80400000E+000

  alpha

_GAMMA: real = 8.09800000E-001

  gamma

## GGA_C_APBE

mu fixed from the semiclassical neutral atom

SCALE: real = 1.00000000E+000

  Scales this functional

_B: real = 1.00000000E+000

  Multiplies the A t^2 term. Used in the SPBE functional

_BETA: real = 7.90305232E-002

  beta constant

_GAMMA: real = 3.10906909E-002

  (1 - ln(2))/Pi^2 in the PBE

## GGA_C_BMK

Boese-Martin for kinetics

SCALE: real = 1.00000000E+000

  Scales this functional

_COS0: real = 1.22334000E+000

  u^0 coefficient for opposite-spin correlation

_COS1: real = -3.46310000E+000

  u^1 coefficient for opposite-spin correlation

_COS2: real = 1.00731000E+001

  u^2 coefficient for opposite-spin correlation

_COS3: real = -1.11974000E+001

  u^3 coefficient for opposite-spin correlation

_COS4: real = 0.00000000E+000

  u^4 coefficient for opposite-spin correlation

_CSS0: real = -2.19098000E+000

  u^0 coefficient for same-spin correlation

_CSS1: real = 2.38939000E+001

  u^1 coefficient for same-spin correlation

_CSS2: real = -4.43303000E+001

  u^2 coefficient for same-spin correlation

_CSS3: real = 2.25982000E+001

  u^3 coefficient for same-spin correlation

_CSS4: real = 0.00000000E+000

  u^4 coefficient for same-spin correlation

## GGA_C_CCDF

ccDF: coupled-cluster motivated density functional

SCALE: real = 1.00000000E+000

  Scales this functional

_C1: real = -4.68000000E-002

  c1 parameter

_C2: real = 2.30000000E-002

  c2 parameter

_C3: real = 5.44000000E-001

  c3 parameter

_C4: real = 2.34010000E+001

  c4 parameter

_C5: real = 4.79000000E-001

  c5 parameter

## GGA_C_CHACHIYO

Chachiyo simple GGA correlation

SCALE: real = 1.00000000E+000

  Scales this functional

_AF: real = -7.77267500E-003

  af parameter

_AP: real = -1.55453500E-002

  ap parameter

_BF: real = 2.74203609E+001

  bf parameter

_BP: real = 2.04562557E+001

  bp parameter

_H: real = 6.67263200E-002

  h parameter

## GGA_C_CS1

A dynamical correlation functional

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_C_FT97

Filatov & Thiel correlation

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_C_GAM

GAM functional from Minnesota

SCALE: real = 1.00000000E+000

  Scales this functional

_COS0: real = 8.60548000E-001

  u^0 coefficient for opposite-spin correlation

_COS1: real = -2.94135000E+000

  u^1 coefficient for opposite-spin correlation

_COS2: real = 1.54176000E+001

  u^2 coefficient for opposite-spin correlation

_COS3: real = -5.99825000E+000

  u^3 coefficient for opposite-spin correlation

_COS4: real = -2.34119000E+001

  u^4 coefficient for opposite-spin correlation

_CSS0: real = 2.31765000E-001

  u^0 coefficient for same-spin correlation

_CSS1: real = 5.75592000E-001

  u^1 coefficient for same-spin correlation

_CSS2: real = -3.43391000E+000

  u^2 coefficient for same-spin correlation

_CSS3: real = -5.77281000E+000

  u^3 coefficient for same-spin correlation

_CSS4: real = 9.52448000E+000

  u^4 coefficient for same-spin correlation

## GGA_C_GAPC

GapC

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_C_GAPLOC

Gaploc

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_C_HCTH_A

HCTH-A

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_C_HYB_TAU_HCTH

correlation part of hyb-tau-hcth

SCALE: real = 1.00000000E+000

  Scales this functional

_COS0: real = 8.04900000E-001

  u^0 coefficient for opposite-spin correlation

_COS1: real = 3.83880000E+000

  u^1 coefficient for opposite-spin correlation

_COS2: real = -1.35470000E+001

  u^2 coefficient for opposite-spin correlation

_COS3: real = 3.91330000E+000

  u^3 coefficient for opposite-spin correlation

_COS4: real = 0.00000000E+000

  u^4 coefficient for opposite-spin correlation

_CSS0: real = 1.86000000E-001

  u^0 coefficient for same-spin correlation

_CSS1: real = 3.97820000E+000

  u^1 coefficient for same-spin correlation

_CSS2: real = -7.06940000E+000

  u^2 coefficient for same-spin correlation

_CSS3: real = 3.47470000E+000

  u^3 coefficient for same-spin correlation

_CSS4: real = 0.00000000E+000

  u^4 coefficient for same-spin correlation

## GGA_C_LM

Langreth & Mehl

SCALE: real = 1.00000000E+000

  Scales this functional

_F: real = 1.50000000E-001

  f parameter

## GGA_C_LYP

Lee, Yang & Parr

SCALE: real = 1.00000000E+000

  Scales this functional

_A: real = 4.91800000E-002

  Parameter a of LYP

_B: real = 1.32000000E-001

  Parameter b of LYP

_C: real = 2.53300000E-001

  Parameter c of LYP

_D: real = 3.49000000E-001

  Parameter d of LYP

## GGA_C_LYPR

Short-range LYP by Ai, Fang, and Su

SCALE: real = 1.00000000E+000

  Scales this functional

_A: real = 4.91800000E-002

  Parameter a

_B: real = 1.32000000E-001

  Parameter b

_C: real = 2.53300000E-001

  Parameter c

_D: real = 3.49000000E-001

  Parameter d

_M1: real = 1.52838428E-001

  Parameter m1

_M2: real = 8.73362445E-001

  Parameter m2

_OMEGA: real = 3.30000000E-001

  Range-separation parameter

## GGA_C_MGGAC

beta fitted to LC20 to be used with MGGAC

SCALE: real = 1.00000000E+000

  Scales this functional

_B: real = 1.00000000E+000

  Multiplies the A t^2 term. Used in the SPBE functional

_BETA: real = 3.00000000E-002

  beta constant

_GAMMA: real = 3.10906909E-002

  (1 - ln(2))/Pi^2 in the PBE

## GGA_C_N12

Minnesota N12 functional

SCALE: real = 1.00000000E+000

  Scales this functional

_COS0: real = 1.00000000E+000

  u^0 coefficient for opposite-spin correlation

_COS1: real = 3.24511000E+000

  u^1 coefficient for opposite-spin correlation

_COS2: real = -2.52893000E+001

  u^2 coefficient for opposite-spin correlation

_COS3: real = 1.44407000E+001

  u^3 coefficient for opposite-spin correlation

_COS4: real = 1.96870000E+001

  u^4 coefficient for opposite-spin correlation

_CSS0: real = 1.00000000E+000

  u^0 coefficient for same-spin correlation

_CSS1: real = -5.53170000E+000

  u^1 coefficient for same-spin correlation

_CSS2: real = 3.07958000E+001

  u^2 coefficient for same-spin correlation

_CSS3: real = -5.64196000E+001

  u^3 coefficient for same-spin correlation

_CSS4: real = 3.21250000E+001

  u^4 coefficient for same-spin correlation

## GGA_C_N12_SX

Minnesota N12-SX functional

SCALE: real = 1.00000000E+000

  Scales this functional

_COS0: real = 8.33615000E-001

  u^0 coefficient for opposite-spin correlation

_COS1: real = 3.24128000E+000

  u^1 coefficient for opposite-spin correlation

_COS2: real = -1.06407000E+001

  u^2 coefficient for opposite-spin correlation

_COS3: real = -1.60471000E+001

  u^3 coefficient for opposite-spin correlation

_COS4: real = 2.51047000E+001

  u^4 coefficient for opposite-spin correlation

_CSS0: real = 2.63373000E+000

  u^0 coefficient for same-spin correlation

_CSS1: real = -1.05450000E+000

  u^1 coefficient for same-spin correlation

_CSS2: real = -7.29853000E-001

  u^2 coefficient for same-spin correlation

_CSS3: real = 4.94024000E+000

  u^3 coefficient for same-spin correlation

_CSS4: real = -7.31760000E+000

  u^4 coefficient for same-spin correlation

## GGA_C_OPTC

Optimized correlation functional of Cohen and Handy

SCALE: real = 1.00000000E+000

  Scales this functional

_C1: real = 1.10150000E+000

  c1

_C2: real = 6.62500000E-001

  c2

## GGA_C_OP_B88

one-parameter progressive functional (B88 version)

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_C_OP_G96

one-parameter progressive functional (G96 version)

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_C_OP_PBE

one-parameter progressive functional (PBE version)

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_C_OP_PW91

one-parameter progressive functional (PW91 version)

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_C_OP_XALPHA

one-parameter progressive functional (Xalpha version)

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_C_P86

Perdew 86

SCALE: real = 1.00000000E+000

  Scales this functional

_AA: real = 1.66700000E-003

  linear parameter in eq 6

_BB: real = 2.56800000E-003

  constant in the numerator in eq 6

_FTILDE: real = 1.91950000E-001

  constant in eq 9

_MALPHA: real = 2.32660000E-002

  alpha in eq 6

_MBETA: real = 7.38900000E-006

  beta in eq 6

_MDELTA: real = 4.72000000E-001

  delta in eq 6

_MGAMMA: real = 8.72300000E+000

  gamma in eq 6

## GGA_C_P86VWN

Perdew 86 based on VWN5 correlation

SCALE: real = 1.00000000E+000

  Scales this functional

_AA: real = 1.66700000E-003

  linear parameter in eq 6

_BB: real = 2.56800000E-003

  constant in the numerator in eq 6

_FTILDE: real = 1.91950000E-001

  constant in eq 9

_MALPHA: real = 2.32660000E-002

  alpha in eq 6

_MBETA: real = 7.38900000E-006

  beta in eq 6

_MDELTA: real = 4.72000000E-001

  delta in eq 6

_MGAMMA: real = 8.72300000E+000

  gamma in eq 6

## GGA_C_P86VWN_FT

Perdew 86 based on VWN5 correlation, with more accurate value for ftilde

SCALE: real = 1.00000000E+000

  Scales this functional

_AA: real = 1.66700000E-003

  linear parameter in eq 6

_BB: real = 2.56800000E-003

  constant in the numerator in eq 6

_FTILDE: real = 1.91995662E-001

  constant in eq 9

_MALPHA: real = 2.32660000E-002

  alpha in eq 6

_MBETA: real = 7.38900000E-006

  beta in eq 6

_MDELTA: real = 4.72000000E-001

  delta in eq 6

_MGAMMA: real = 8.72300000E+000

  gamma in eq 6

## GGA_C_P86_FT

Perdew 86 with more accurate value for ftilde

SCALE: real = 1.00000000E+000

  Scales this functional

_AA: real = 1.66700000E-003

  linear parameter in eq 6

_BB: real = 2.56800000E-003

  constant in the numerator in eq 6

_FTILDE: real = 1.91995662E-001

  constant in eq 9

_MALPHA: real = 2.32660000E-002

  alpha in eq 6

_MBETA: real = 7.38900000E-006

  beta in eq 6

_MDELTA: real = 4.72000000E-001

  delta in eq 6

_MGAMMA: real = 8.72300000E+000

  gamma in eq 6

## GGA_C_PBE

Perdew, Burke & Ernzerhof

SCALE: real = 1.00000000E+000

  Scales this functional

_B: real = 1.00000000E+000

  Multiplies the A t^2 term. Used in the SPBE functional

_BETA: real = 6.67245506E-002

  beta constant

_GAMMA: real = 3.10906909E-002

  (1 - ln(2))/Pi^2 in the PBE

## GGA_C_PBEFE

PBE for formation energies

SCALE: real = 1.00000000E+000

  Scales this functional

_B: real = 1.00000000E+000

  Multiplies the A t^2 term. Used in the SPBE functional

_BETA: real = 4.30000000E-002

  beta constant

_GAMMA: real = 3.10906909E-002

  (1 - ln(2))/Pi^2 in the PBE

## GGA_C_PBEINT

PBE for hybrid interfaces

SCALE: real = 1.00000000E+000

  Scales this functional

_B: real = 1.00000000E+000

  Multiplies the A t^2 term. Used in the SPBE functional

_BETA: real = 5.20000000E-002

  beta constant

_GAMMA: real = 3.10906909E-002

  (1 - ln(2))/Pi^2 in the PBE

## GGA_C_PBELOC

Semilocal dynamical correlation

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_C_PBE_JRGX

Reparametrized PBE by Pedroza, Silva & Capelle

SCALE: real = 1.00000000E+000

  Scales this functional

_B: real = 1.00000000E+000

  Multiplies the A t^2 term. Used in the SPBE functional

_BETA: real = 3.75263643E-002

  beta constant

_GAMMA: real = 3.10906909E-002

  (1 - ln(2))/Pi^2 in the PBE

## GGA_C_PBE_MOL

Reparametrized PBE by del Campo, Gazquez, Trickey & Vela

SCALE: real = 1.00000000E+000

  Scales this functional

_B: real = 1.00000000E+000

  Multiplies the A t^2 term. Used in the SPBE functional

_BETA: real = 8.38400000E-002

  beta constant

_GAMMA: real = 3.10906909E-002

  (1 - ln(2))/Pi^2 in the PBE

## GGA_C_PBE_SOL

Perdew, Burke & Ernzerhof SOL

SCALE: real = 1.00000000E+000

  Scales this functional

_B: real = 1.00000000E+000

  Multiplies the A t^2 term. Used in the SPBE functional

_BETA: real = 4.60000000E-002

  beta constant

_GAMMA: real = 3.10906909E-002

  (1 - ln(2))/Pi^2 in the PBE

## GGA_C_PBE_VWN

Perdew, Burke & Ernzerhof based on VWN correlation

SCALE: real = 1.00000000E+000

  Scales this functional

_B: real = 1.00000000E+000

  Multiplies the A t^2 term. Used in the SPBE functional

_BETA: real = 6.67245506E-002

  beta constant

_GAMMA: real = 3.10906909E-002

  (1 - ln(2))/Pi^2 in the PBE

## GGA_C_PW91

Perdew & Wang 91

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_C_Q2D

Chiodo et al

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_C_REGTPSS

regularized TPSS correlation

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_C_REVTCA

Tognetti, Cortona, Adamo (revised)

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_C_RGE2

Regularized PBE

SCALE: real = 1.00000000E+000

  Scales this functional

_B: real = 1.00000000E+000

  Multiplies the A t^2 term. Used in the SPBE functional

_BETA: real = 5.30000000E-002

  beta constant

_GAMMA: real = 3.10906909E-002

  (1 - ln(2))/Pi^2 in the PBE

## GGA_C_SCAN_E0

GGA component of SCAN

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_C_SG4

Semiclassical GGA at fourth order

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_C_SOGGA11

Second-order generalized gradient approximation 2011

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = 5.00000000E-001

  a0

_A1: real = -4.62334000E+000

  a1

_A2: real = 8.00410000E+000

  a2

_A3: real = -1.30226000E+002

  a3

_A4: real = 3.82685000E+001

  a4

_A5: real = 6.95599000E+001

  a5

_B0: real = 5.00000000E-001

  b0

_B1: real = 3.62334000E+000

  b1

_B2: real = 9.36393000E+000

  b2

_B3: real = 3.45114000E+001

  b3

_B4: real = -1.85684000E+001

  b4

_B5: real = -1.65190000E-001

  b5

## GGA_C_SOGGA11_X

To be used with HYB_GGA_X_SOGGA11_X

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = 5.00000000E-001

  a0

_A1: real = 7.82439000E+001

  a1

_A2: real = 2.57211000E+001

  a2

_A3: real = -1.38830000E+001

  a3

_A4: real = -9.87375000E+000

  a4

_A5: real = -1.41357000E+001

  a5

_B0: real = 5.00000000E-001

  b0

_B1: real = -7.92439000E+001

  b1

_B2: real = 1.63725000E+001

  b2

_B3: real = 2.08129000E+000

  b3

_B4: real = 7.50769000E+000

  b4

_B5: real = -1.01861000E+001

  b5

## GGA_C_SPBE

PBE correlation to be used with the SSB exchange

SCALE: real = 1.00000000E+000

  Scales this functional

_B: real = 0.00000000E+000

  Multiplies the A t^2 term. Used in the SPBE functional

_BETA: real = 6.67245506E-002

  beta constant

_GAMMA: real = 3.10906909E-002

  (1 - ln(2))/Pi^2 in the PBE

## GGA_C_TAU_HCTH

correlation part of tau-hcth

SCALE: real = 1.00000000E+000

  Scales this functional

_COS0: real = 6.52620000E-001

  u^0 coefficient for opposite-spin correlation

_COS1: real = 6.36380000E+000

  u^1 coefficient for opposite-spin correlation

_COS2: real = -1.40800000E+001

  u^2 coefficient for opposite-spin correlation

_COS3: real = -3.37550000E+000

  u^3 coefficient for opposite-spin correlation

_COS4: real = 0.00000000E+000

  u^4 coefficient for opposite-spin correlation

_CSS0: real = 4.13850000E-001

  u^0 coefficient for same-spin correlation

_CSS1: real = -9.08600000E-001

  u^1 coefficient for same-spin correlation

_CSS2: real = -5.49000000E-002

  u^2 coefficient for same-spin correlation

_CSS3: real = 1.74800000E+000

  u^3 coefficient for same-spin correlation

_CSS4: real = 0.00000000E+000

  u^4 coefficient for same-spin correlation

## GGA_C_TCA

Tognetti, Cortona, Adamo

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_C_TM_LYP

Takkar and McCarthy reparametrization

SCALE: real = 1.00000000E+000

  Scales this functional

_A: real = 3.93000000E-002

  Parameter a of LYP

_B: real = 2.10000000E-001

  Parameter b of LYP

_C: real = 4.10000000E-001

  Parameter c of LYP

_D: real = 1.50000000E-001

  Parameter d of LYP

## GGA_C_TM_PBE

Thakkar and McCarthy reparametrization

SCALE: real = 1.00000000E+000

  Scales this functional

_B: real = 1.00000000E+000

  Multiplies the A t^2 term. Used in the SPBE functional

_BETA: real = -5.27280000E-002

  beta constant

_GAMMA: real = -1.56000000E-002

  (1 - ln(2))/Pi^2 in the PBE

## GGA_C_W94

Wilson 94 (Eq. 25)

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_C_WI

Wilson & Ivanov

SCALE: real = 1.00000000E+000

  Scales this functional

_A: real = -6.52000000E-003

  a parameter

_B: real = 7.00000000E-004

  b parameter

_C: real = 2.10000000E-001

  c parameter

_D: real = 2.00000000E-003

  d parameter

_K: real = 1.00000000E-003

  k parameter

## GGA_C_WI0

Wilson & Ivanov initial version

SCALE: real = 1.00000000E+000

  Scales this functional

_A: real = -4.40000000E-001

  a parameter

_B: real = 3.24070000E-003

  b parameter

_C: real = 7.80000000E+000

  c parameter

_D: real = 7.30000000E-003

  d parameter

_K: real = 3.11000000E-004

  k parameter

## GGA_C_WL

Wilson & Levy

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_C_XPBE

Extended PBE by Xu & Goddard III

SCALE: real = 1.00000000E+000

  Scales this functional

_B: real = 1.00000000E+000

  Multiplies the A t^2 term. Used in the SPBE functional

_BETA: real = 8.98090000E-002

  beta constant

_GAMMA: real = 2.04335577E-002

  (1 - ln(2))/Pi^2 in the PBE

## GGA_C_ZPBEINT

spin-dependent gradient correction to PBEint

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_C_ZPBESOL

spin-dependent gradient correction to PBEsol

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_C_ZVPBEINT

another spin-dependent correction to PBEint

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_C_ZVPBELOC

PBEloc variation with enhanced compatibility with exact exchange

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_C_ZVPBESOL

another spin-dependent correction to PBEsol

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_K_ABSP1

gamma-TFvW form by Acharya et al [g = 1 - 1.412/N^(1/3)]

N: real = 1.00000000E+000

  Number of electrons

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_K_ABSP2

gamma-TFvW form by Acharya et al [g = 1 - 1.332/N^(1/3)]

N: real = 1.00000000E+000

  Number of electrons

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_K_ABSP3

gamma-TFvW form by Acharya et al [g = 1 - 1.513/N^0.35]

N: real = 1.00000000E+000

  Number of electrons

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_K_ABSP4

gamma-TFvW form by Acharya et al [g = l = 1/(1 + 1.332/N^(1/3))]

N: real = 1.00000000E+000

  Number of electrons

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_K_APBE

mu fixed from the semiclassical neutral atom

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_K_APBEINT

interpolated version of APBE

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_K_BALTIN

TF-lambda-vW form by Baltin (l = 5/9)

SCALE: real = 1.00000000E+000

  Scales this functional

_GAMMA: real = 1.00000000E+000

  Gamma

_LAMBDA: real = 5.55555556E-001

  Lambda

## GGA_K_DK

DePristo and Kress

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = 1.00000000E+000

  constant term in numerator

_A1: real = 2.89491527E-003

  coefficient for x^2 in numerator

_A2: real = 1.32613122E-004

  coefficient for x^4 in numerator

_A3: real = -5.54039864E-007

  coefficient for x^6 in numerator

_A4: real = 2.29777723E-009

  coefficient for x^8 in numerator

_B0: real = 1.00000000E+000

  constant term in denominator

_B1: real = -1.52363962E-004

  coefficient for x^2 in denominator

_B2: real = 9.28407210E-005

  coefficient for x^4 in denominator

_B3: real = 8.39862070E-008

  coefficient for x^6 in denominator

_B4: real = 0.00000000E+000

  coefficient for x^8 in denominator

## GGA_K_ERNZERHOF

Ernzerhof

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = 1.35000000E+002

  constant term in numerator

_A1: real = 4.60748620E-001

  coefficient for x^2 in numerator

_A2: real = 1.35388578E-003

  coefficient for x^4 in numerator

_A3: real = 0.00000000E+000

  coefficient for x^6 in numerator

_A4: real = 0.00000000E+000

  coefficient for x^8 in numerator

_B0: real = 1.35000000E+002

  constant term in denominator

_B1: real = 4.93659235E-002

  coefficient for x^2 in denominator

_B2: real = 0.00000000E+000

  coefficient for x^4 in denominator

_B3: real = 0.00000000E+000

  coefficient for x^6 in denominator

_B4: real = 0.00000000E+000

  coefficient for x^8 in denominator

## GGA_K_EXP4

Intermediate form between PBE3 and PBE4

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_K_FR_B88

Fuentealba & Reyes (B88 version)

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_K_FR_PW86

Fuentealba & Reyes (PW86 version)

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_K_GDS08

Combined analytical theory with Monte Carlo sampling

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_K_GE2

Second-order gradient expansion of the kinetic energy density

SCALE: real = 1.00000000E+000

  Scales this functional

_GAMMA: real = 1.00000000E+000

  Gamma

_LAMBDA: real = 1.11111111E-001

  Lambda

## GGA_K_GHDS10

As GDS08 but for an electron gas with spin

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_K_GHDS10R

Reparametrized GHDS10

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_K_GOLDEN

TF-lambda-vW form by Golden (l = 13/45)

SCALE: real = 1.00000000E+000

  Scales this functional

_GAMMA: real = 1.00000000E+000

  Gamma

_LAMBDA: real = 2.88888889E-001

  Lambda

## GGA_K_GP85

gamma-TFvW form by Ghosh and Parr

N: real = 1.00000000E+000

  Number of electrons

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_K_GR

gamma-TFvW form by Gazquez and Robles

N: real = 1.00000000E+000

  Number of electrons

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_K_LC94

Lembarki & Chermette

SCALE: real = 1.00000000E+000

  Scales this functional

_A: real = 9.39070000E-002

  a parameter

_ALPHA: real = 1.00000000E+002

  alpha parameter

_B: real = 7.63200000E+001

  b parameter

_C: real = 2.66080000E-001

  c parameter

_D: real = -8.09615000E-002

  d parameter

_EXPO: real = 4.00000000E+000

  exponent

_F: real = 5.77670000E-005

  f parameter

## GGA_K_LGAP

LGAP by Constantin et al

SCALE: real = 1.00000000E+000

  Scales this functional

_KAPPA: real = 8.00000000E-001

  kappa parameter

_MU1: real = 1.63750000E-002

  mu1 parameter

_MU2: real = 2.31734070E-001

  mu2 parameter

_MU3: real = 3.65365165E-002

  mu3 parameter

## GGA_K_LGAP_GE

LGAP-GE by Constantin et al

SCALE: real = 1.00000000E+000

  Scales this functional

_MU1: real = 1.31000000E-002

  mu1 parameter

_MU2: real = 1.85280000E-001

  mu2 parameter

_MU3: real = 2.62000000E-002

  mu3 parameter

## GGA_K_LIEB

TF-lambda-vW form by Lieb (l = 0.185909191)

SCALE: real = 1.00000000E+000

  Scales this functional

_GAMMA: real = 1.00000000E+000

  Gamma

_LAMBDA: real = 1.85909191E-001

  Lambda

## GGA_K_LKT

Luo-Karasiev-Trickey GGA kinetic

SCALE: real = 1.00000000E+000

  Scales this functional

_A: real = 1.30000000E+000

  a

## GGA_K_LLP

Lee, Lee & Parr

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_K_LUDENA

gamma-TFvW form by Ludena

N: real = 1.00000000E+000

  Number of electrons

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_K_MEYER

Meyer, Wang, and Young

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_K_OL1

Ou-Yang and Levy v.1

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_K_OL2

Ou-Yang and Levy v.2

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_K_PBE2

Three parameter PBE-like expansion

SCALE: real = 1.00000000E+000

  Scales this functional

_A: real = 2.94200000E-001

  a

_C1: real = 2.03090000E+000

  c1

_C2: real = 0.00000000E+000

  c2

_C3: real = 0.00000000E+000

  c3

## GGA_K_PBE3

Three parameter PBE-like expansion

SCALE: real = 1.00000000E+000

  Scales this functional

_A: real = 4.13550000E+000

  a

_C1: real = -3.74250000E+000

  c1

_C2: real = 5.02580000E+001

  c2

_C3: real = 0.00000000E+000

  c3

## GGA_K_PBE4

Four parameter PBE-like expansion

SCALE: real = 1.00000000E+000

  Scales this functional

_A: real = 1.71070000E+000

  a

_C1: real = -7.23330000E+000

  c1

_C2: real = 6.16450000E+001

  c2

_C3: real = -9.36830000E+001

  c3

## GGA_K_PEARSON

Pearson 1992

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_K_PERDEW

Perdew

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = 1.00000000E+000

  constant term in numerator

_A1: real = 1.45458339E+000

  coefficient for x^2 in numerator

_A2: real = 4.43216173E-003

  coefficient for x^4 in numerator

_A3: real = 0.00000000E+000

  coefficient for x^6 in numerator

_A4: real = 0.00000000E+000

  coefficient for x^8 in numerator

_B0: real = 1.00000000E+000

  constant term in denominator

_B1: real = 1.45153587E+000

  coefficient for x^2 in denominator

_B2: real = 0.00000000E+000

  coefficient for x^4 in denominator

_B3: real = 0.00000000E+000

  coefficient for x^6 in denominator

_B4: real = 0.00000000E+000

  coefficient for x^8 in denominator

## GGA_K_PG1

PG1 (Pauli-Gaussian) functional by Constantin, Fabiano, and Della Sala

SCALE: real = 1.00000000E+000

  Scales this functional

_MU: real = 1.00000000E+000

  Prefactor in exponent

## GGA_K_RATIONAL_P

RATIONAL^p by Lehtomaki and Lopez-Acevedo (by default p=3/2, C2=0.7687)

SCALE: real = 1.00000000E+000

  Scales this functional

_C2: real = 7.68700000E-001

  Coefficient for s^2

_P: real = 1.50000000E+000

  Exponent

## GGA_K_REVAPBE

revised APBE

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_K_REVAPBEINT

interpolated version of revAPBE

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_K_TFVW

Thomas-Fermi plus von Weiszaecker correction

SCALE: real = 1.00000000E+000

  Scales this functional

_GAMMA: real = 1.00000000E+000

  Gamma

_LAMBDA: real = 1.00000000E+000

  Lambda

## GGA_K_TFVW_OPT

empirically optimized gamma-TFvW form

SCALE: real = 1.00000000E+000

  Scales this functional

_GAMMA: real = 6.97000000E-001

  Gamma

_LAMBDA: real = 5.99000000E-001

  Lambda

## GGA_K_THAKKAR

Thakkar 1992

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_K_TKVLN

Trickey, Karasiev, and Vela

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_K_TW1

Tran and Wesolowski set 1 (Table II)

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_K_TW2

Tran and Wesolowski set 2 (Table II)

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_K_TW3

Tran and Wesolowski set 3 (Table II)

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_K_TW4

Tran and Wesolowski set 4 (Table II)

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_K_VJKS

Vitos, Johansson, Kollar, and Skriver

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = 1.00000000E+000

  constant term in numerator

_A1: real = 1.47176273E-002

  coefficient for x^2 in numerator

_A2: real = 0.00000000E+000

  coefficient for x^4 in numerator

_A3: real = -1.92041595E-007

  coefficient for x^6 in numerator

_A4: real = 0.00000000E+000

  coefficient for x^8 in numerator

_B0: real = 1.00000000E+000

  constant term in denominator

_B1: real = 1.07140509E-002

  coefficient for x^2 in denominator

_B2: real = 1.16704954E-005

  coefficient for x^4 in denominator

_B3: real = 0.00000000E+000

  coefficient for x^6 in denominator

_B4: real = 0.00000000E+000

  coefficient for x^8 in denominator

## GGA_K_VSK

Vitos, Skriver, and Kollar

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = 1.00000000E+000

  constant term in numerator

_A1: real = 2.89491527E-003

  coefficient for x^2 in numerator

_A2: real = 0.00000000E+000

  coefficient for x^4 in numerator

_A3: real = 1.00849663E-007

  coefficient for x^6 in numerator

_A4: real = 0.00000000E+000

  coefficient for x^8 in numerator

_B0: real = 1.00000000E+000

  constant term in denominator

_B1: real = -1.52363962E-004

  coefficient for x^2 in denominator

_B2: real = 3.67722064E-006

  coefficient for x^4 in denominator

_B3: real = 0.00000000E+000

  coefficient for x^6 in denominator

_B4: real = 0.00000000E+000

  coefficient for x^8 in denominator

## GGA_K_VT84F

VT84F by Karasiev et al

SCALE: real = 1.00000000E+000

  Scales this functional

_ALPHA: real = 1.29650000E+000

  alpha parameter

_MU: real = 2.77800000E+000

  mu parameter

## GGA_K_VW

von Weiszaecker correction to Thomas-Fermi

SCALE: real = 1.00000000E+000

  Scales this functional

_GAMMA: real = 0.00000000E+000

  Gamma

_LAMBDA: real = 1.00000000E+000

  Lambda

## GGA_K_YT65

TF-lambda-vW form by Yonei and Tomishima (l = 1/5)

SCALE: real = 1.00000000E+000

  Scales this functional

_GAMMA: real = 1.00000000E+000

  Gamma

_LAMBDA: real = 2.00000000E-001

  Lambda

## GGA_XC_B97_D

Becke 97-D

SCALE: real = 1.00000000E+000

  Scales this functional

_COS0: real = 6.90410000E-001

  u^0 coefficient for opposite-spin correlation

_COS1: real = 6.30270000E+000

  u^1 coefficient for opposite-spin correlation

_COS2: real = -1.49712000E+001

  u^2 coefficient for opposite-spin correlation

_COS3: real = 0.00000000E+000

  u^3 coefficient for opposite-spin correlation

_COS4: real = 0.00000000E+000

  u^4 coefficient for opposite-spin correlation

_CSS0: real = 2.23400000E-001

  u^0 coefficient for same-spin correlation

_CSS1: real = -1.56208000E+000

  u^1 coefficient for same-spin correlation

_CSS2: real = 1.94293000E+000

  u^2 coefficient for same-spin correlation

_CSS3: real = 0.00000000E+000

  u^3 coefficient for same-spin correlation

_CSS4: real = 0.00000000E+000

  u^4 coefficient for same-spin correlation

_CX0: real = 1.08662000E+000

  u^0 coefficient for exchange

_CX1: real = -5.21270000E-001

  u^1 coefficient for exchange

_CX2: real = 3.25429000E+000

  u^2 coefficient for exchange

_CX3: real = 0.00000000E+000

  u^3 coefficient for exchange

_CX4: real = 0.00000000E+000

  u^4 coefficient for exchange

## GGA_XC_B97_GGA1

Becke 97 GGA-1

SCALE: real = 1.00000000E+000

  Scales this functional

_COS0: real = 7.96100000E-001

  u^0 coefficient for opposite-spin correlation

_COS1: real = 5.70600000E+000

  u^1 coefficient for opposite-spin correlation

_COS2: real = -1.49820000E+001

  u^2 coefficient for opposite-spin correlation

_COS3: real = 0.00000000E+000

  u^3 coefficient for opposite-spin correlation

_COS4: real = 0.00000000E+000

  u^4 coefficient for opposite-spin correlation

_CSS0: real = 4.88300000E-001

  u^0 coefficient for same-spin correlation

_CSS1: real = -2.11700000E+000

  u^1 coefficient for same-spin correlation

_CSS2: real = 2.32350000E+000

  u^2 coefficient for same-spin correlation

_CSS3: real = 0.00000000E+000

  u^3 coefficient for same-spin correlation

_CSS4: real = 0.00000000E+000

  u^4 coefficient for same-spin correlation

_CX0: real = 1.10680000E+000

  u^0 coefficient for exchange

_CX1: real = -8.76500000E-001

  u^1 coefficient for exchange

_CX2: real = 4.26390000E+000

  u^2 coefficient for exchange

_CX3: real = 0.00000000E+000

  u^3 coefficient for exchange

_CX4: real = 0.00000000E+000

  u^4 coefficient for exchange

## GGA_XC_BEEFVDW

BEEF-vdW exchange-correlation

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_XC_EDF1

EDF1

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_XC_HCTH_120

HCTH/120

SCALE: real = 1.00000000E+000

  Scales this functional

_COS0: real = 5.14730000E-001

  u^0 coefficient for opposite-spin correlation

_COS1: real = 6.92982000E+000

  u^1 coefficient for opposite-spin correlation

_COS2: real = -2.47073000E+001

  u^2 coefficient for opposite-spin correlation

_COS3: real = 2.31098000E+001

  u^3 coefficient for opposite-spin correlation

_COS4: real = -1.13234000E+001

  u^4 coefficient for opposite-spin correlation

_CSS0: real = 4.89508000E-001

  u^0 coefficient for same-spin correlation

_CSS1: real = -2.60699000E-001

  u^1 coefficient for same-spin correlation

_CSS2: real = 4.32917000E-001

  u^2 coefficient for same-spin correlation

_CSS3: real = -1.99247000E+000

  u^3 coefficient for same-spin correlation

_CSS4: real = 2.48531000E+000

  u^4 coefficient for same-spin correlation

_CX0: real = 1.09163000E+000

  u^0 coefficient for exchange

_CX1: real = -7.47215000E-001

  u^1 coefficient for exchange

_CX2: real = 5.07833000E+000

  u^2 coefficient for exchange

_CX3: real = -4.10746000E+000

  u^3 coefficient for exchange

_CX4: real = 1.17173000E+000

  u^4 coefficient for exchange

## GGA_XC_HCTH_147

HCTH/147

SCALE: real = 1.00000000E+000

  Scales this functional

_COS0: real = 5.42352000E-001

  u^0 coefficient for opposite-spin correlation

_COS1: real = 7.01464000E+000

  u^1 coefficient for opposite-spin correlation

_COS2: real = -2.83822000E+001

  u^2 coefficient for opposite-spin correlation

_COS3: real = 3.50329000E+001

  u^3 coefficient for opposite-spin correlation

_COS4: real = -2.04284000E+001

  u^4 coefficient for opposite-spin correlation

_CSS0: real = 5.62576000E-001

  u^0 coefficient for same-spin correlation

_CSS1: real = 1.71436000E-002

  u^1 coefficient for same-spin correlation

_CSS2: real = -1.30636000E+000

  u^2 coefficient for same-spin correlation

_CSS3: real = 1.05747000E+000

  u^3 coefficient for same-spin correlation

_CSS4: real = 8.85429000E-001

  u^4 coefficient for same-spin correlation

_CX0: real = 1.09025000E+000

  u^0 coefficient for exchange

_CX1: real = -7.99194000E-001

  u^1 coefficient for exchange

_CX2: real = 5.57212000E+000

  u^2 coefficient for exchange

_CX3: real = -5.86760000E+000

  u^3 coefficient for exchange

_CX4: real = 3.04544000E+000

  u^4 coefficient for exchange

## GGA_XC_HCTH_407

HCTH/407

SCALE: real = 1.00000000E+000

  Scales this functional

_COS0: real = 5.89076000E-001

  u^0 coefficient for opposite-spin correlation

_COS1: real = 4.42374000E+000

  u^1 coefficient for opposite-spin correlation

_COS2: real = -1.92218000E+001

  u^2 coefficient for opposite-spin correlation

_COS3: real = 4.25721000E+001

  u^3 coefficient for opposite-spin correlation

_COS4: real = -4.20052000E+001

  u^4 coefficient for opposite-spin correlation

_CSS0: real = 1.18777000E+000

  u^0 coefficient for same-spin correlation

_CSS1: real = -2.40292000E+000

  u^1 coefficient for same-spin correlation

_CSS2: real = 5.61741000E+000

  u^2 coefficient for same-spin correlation

_CSS3: real = -9.17923000E+000

  u^3 coefficient for same-spin correlation

_CSS4: real = 6.24798000E+000

  u^4 coefficient for same-spin correlation

_CX0: real = 1.08184000E+000

  u^0 coefficient for exchange

_CX1: real = -5.18339000E-001

  u^1 coefficient for exchange

_CX2: real = 3.42562000E+000

  u^2 coefficient for exchange

_CX3: real = -2.62901000E+000

  u^3 coefficient for exchange

_CX4: real = 2.28855000E+000

  u^4 coefficient for exchange

## GGA_XC_HCTH_407P

HCTH/407+

SCALE: real = 1.00000000E+000

  Scales this functional

_COS0: real = 7.36040000E-001

  u^0 coefficient for opposite-spin correlation

_COS1: real = 3.02700000E+000

  u^1 coefficient for opposite-spin correlation

_COS2: real = -1.00750000E+001

  u^2 coefficient for opposite-spin correlation

_COS3: real = 2.06110000E+001

  u^3 coefficient for opposite-spin correlation

_COS4: real = -2.94180000E+001

  u^4 coefficient for opposite-spin correlation

_CSS0: real = 8.03020000E-001

  u^0 coefficient for same-spin correlation

_CSS1: real = -1.04790000E+000

  u^1 coefficient for same-spin correlation

_CSS2: real = 4.98070000E+000

  u^2 coefficient for same-spin correlation

_CSS3: real = -1.28900000E+001

  u^3 coefficient for same-spin correlation

_CSS4: real = 9.64460000E+000

  u^4 coefficient for same-spin correlation

_CX0: real = 1.08018000E+000

  u^0 coefficient for exchange

_CX1: real = -4.11700000E-001

  u^1 coefficient for exchange

_CX2: real = 2.43680000E+000

  u^2 coefficient for exchange

_CX3: real = 1.38900000E+000

  u^3 coefficient for exchange

_CX4: real = -1.35290000E+000

  u^4 coefficient for exchange

## GGA_XC_HCTH_93

HCTH/93

SCALE: real = 1.00000000E+000

  Scales this functional

_COS0: real = 7.29974000E-001

  u^0 coefficient for opposite-spin correlation

_COS1: real = 3.35287000E+000

  u^1 coefficient for opposite-spin correlation

_COS2: real = -1.15430000E+001

  u^2 coefficient for opposite-spin correlation

_COS3: real = 8.08564000E+000

  u^3 coefficient for opposite-spin correlation

_COS4: real = -4.47857000E+000

  u^4 coefficient for opposite-spin correlation

_CSS0: real = 2.22601000E-001

  u^0 coefficient for same-spin correlation

_CSS1: real = -3.38622000E-002

  u^1 coefficient for same-spin correlation

_CSS2: real = -1.25170000E-002

  u^2 coefficient for same-spin correlation

_CSS3: real = -8.02496000E-001

  u^3 coefficient for same-spin correlation

_CSS4: real = 1.55396000E+000

  u^4 coefficient for same-spin correlation

_CX0: real = 1.09320000E+000

  u^0 coefficient for exchange

_CX1: real = -7.44056000E-001

  u^1 coefficient for exchange

_CX2: real = 5.59920000E+000

  u^2 coefficient for exchange

_CX3: real = -6.78549000E+000

  u^3 coefficient for exchange

_CX4: real = 4.49357000E+000

  u^4 coefficient for exchange

## GGA_XC_HCTH_P14

HCTH p=1/4

SCALE: real = 1.00000000E+000

  Scales this functional

_COS0: real = 8.21827000E-002

  u^0 coefficient for opposite-spin correlation

_COS1: real = 4.56466000E+000

  u^1 coefficient for opposite-spin correlation

_COS2: real = -1.35529000E+001

  u^2 coefficient for opposite-spin correlation

_COS3: real = 1.33820000E+001

  u^3 coefficient for opposite-spin correlation

_COS4: real = -3.17493000E+000

  u^4 coefficient for opposite-spin correlation

_CSS0: real = 2.82414000E+000

  u^0 coefficient for same-spin correlation

_CSS1: real = 3.18843000E-002

  u^1 coefficient for same-spin correlation

_CSS2: real = -1.78512000E+000

  u^2 coefficient for same-spin correlation

_CSS3: real = 2.39795000E+000

  u^3 coefficient for same-spin correlation

_CSS4: real = -8.76909000E-001

  u^4 coefficient for same-spin correlation

_CX0: real = 1.03161000E+000

  u^0 coefficient for exchange

_CX1: real = -3.60781000E-001

  u^1 coefficient for exchange

_CX2: real = 3.51994000E+000

  u^2 coefficient for exchange

_CX3: real = -4.95944000E+000

  u^3 coefficient for exchange

_CX4: real = 2.41165000E+000

  u^4 coefficient for exchange

## GGA_XC_HCTH_P76

HCTH p=7/6

SCALE: real = 1.00000000E+000

  Scales this functional

_COS0: real = 1.92949000E-001

  u^0 coefficient for opposite-spin correlation

_COS1: real = -5.73335000E+000

  u^1 coefficient for opposite-spin correlation

_COS2: real = 5.08757000E+001

  u^2 coefficient for opposite-spin correlation

_COS3: real = -1.35475000E+002

  u^3 coefficient for opposite-spin correlation

_COS4: real = 1.01268000E+002

  u^4 coefficient for opposite-spin correlation

_CSS0: real = -3.92143000E+000

  u^0 coefficient for same-spin correlation

_CSS1: real = -1.10098000E+000

  u^1 coefficient for same-spin correlation

_CSS2: real = -9.14050000E-002

  u^2 coefficient for same-spin correlation

_CSS3: real = -8.59723000E-001

  u^3 coefficient for same-spin correlation

_CSS4: real = 2.07184000E+000

  u^4 coefficient for same-spin correlation

_CX0: real = 1.16525000E+000

  u^0 coefficient for exchange

_CX1: real = -5.83033000E-001

  u^1 coefficient for exchange

_CX2: real = 2.51769000E+000

  u^2 coefficient for exchange

_CX3: real = 3.81278000E+000

  u^3 coefficient for exchange

_CX4: real = -5.45906000E+000

  u^4 coefficient for exchange

## GGA_XC_HLE16

high local exchange 2016

SCALE: real = 1.00000000E+000

  Scales this functional

_COS0: real = 2.94538000E-001

  u^0 coefficient for opposite-spin correlation

_COS1: real = 2.21187000E+000

  u^1 coefficient for opposite-spin correlation

_COS2: real = -9.61090000E+000

  u^2 coefficient for opposite-spin correlation

_COS3: real = 2.12860500E+001

  u^3 coefficient for opposite-spin correlation

_COS4: real = -2.10026000E+001

  u^4 coefficient for opposite-spin correlation

_CSS0: real = 5.93885000E-001

  u^0 coefficient for same-spin correlation

_CSS1: real = -1.20146000E+000

  u^1 coefficient for same-spin correlation

_CSS2: real = 2.80870500E+000

  u^2 coefficient for same-spin correlation

_CSS3: real = -4.58961500E+000

  u^3 coefficient for same-spin correlation

_CSS4: real = 3.12399000E+000

  u^4 coefficient for same-spin correlation

_CX0: real = 1.35230000E+000

  u^0 coefficient for exchange

_CX1: real = -6.47923750E-001

  u^1 coefficient for exchange

_CX2: real = 4.28202500E+000

  u^2 coefficient for exchange

_CX3: real = -3.28626250E+000

  u^3 coefficient for exchange

_CX4: real = 2.86068750E+000

  u^4 coefficient for exchange

## GGA_XC_KT1

Keal and Tozer, version 1

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_XC_KT2

Keal and Tozer, version 2

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_XC_KT3

Keal and Tozer, version 3

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_XC_MOHLYP

Functional for organometallic chemistry

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_XC_MOHLYP2

Functional for barrier heights

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_XC_MPWLYP1W

mPWLYP1w

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_XC_NCAP

NCAP exchange + P86 correlation

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_XC_OBLYP_D

oBLYP-D functional of Goerigk and Grimme

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_XC_OPBE_D

oPBE-D functional of Goerigk and Grimme

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_XC_OPWLYP_D

oPWLYP-D functional of Goerigk and Grimme

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_XC_PBE1W

PBE1W

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_XC_PBELYP1W

PBELYP1W

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_XC_TH1

Tozer and Handy v. 1

SCALE: real = 1.00000000E+000

  Scales this functional

_W_0: real = -7.28255000E-001

  w[0]

_W_10: real = 4.61795000E-002

  w[10]

_W_11: real = -7.57191000E-003

  w[11]

_W_12: real = -2.42717000E-003

  w[12]

_W_13: real = 4.28140000E-002

  w[13]

_W_14: real = -7.44891000E-002

  w[14]

_W_15: real = 3.86577000E-002

  w[15]

_W_16: real = -3.52519000E-001

  w[16]

_W_17: real = 2.19805000E+000

  w[17]

_W_18: real = -3.72927000E+000

  w[18]

_W_19: real = 1.94441000E+000

  w[19]

_W_1: real = 3.31699000E-001

  w[1]

_W_20: real = 1.28877000E-001

  w[20]

_W_2: real = -1.02946000E+000

  w[2]

_W_3: real = 2.35703000E-001

  w[3]

_W_4: real = -8.76221000E-002

  w[4]

_W_5: real = 1.40854000E-001

  w[5]

_W_6: real = 3.36982000E-002

  w[6]

_W_7: real = -3.53615000E-002

  w[7]

_W_8: real = 4.97930000E-003

  w[8]

_W_9: real = -6.45900000E-002

  w[9]

## GGA_XC_TH2

Tozer and Handy v. 2

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_XC_TH3

Tozer and Handy v. 3

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_XC_TH4

Tozer and Handy v. 4

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_XC_TH_FC

Tozer and Handy v. FC

SCALE: real = 1.00000000E+000

  Scales this functional

_W_0: real = -8.64448000E-001

  w[0]

_W_10: real = 5.56080000E-002

  w[10]

_W_11: real = -9.36227000E-003

  w[11]

_W_12: real = 0.00000000E+000

  w[12]

_W_13: real = 0.00000000E+000

  w[13]

_W_14: real = 0.00000000E+000

  w[14]

_W_15: real = 0.00000000E+000

  w[15]

_W_16: real = 0.00000000E+000

  w[16]

_W_17: real = 0.00000000E+000

  w[17]

_W_18: real = 0.00000000E+000

  w[18]

_W_19: real = 0.00000000E+000

  w[19]

_W_1: real = 5.65130000E-001

  w[1]

_W_20: real = 0.00000000E+000

  w[20]

_W_2: real = -1.27306000E+000

  w[2]

_W_3: real = 3.09681000E-001

  w[3]

_W_4: real = -2.87658000E-001

  w[4]

_W_5: real = 5.88767000E-001

  w[5]

_W_6: real = -2.52700000E-001

  w[6]

_W_7: real = 2.23563000E-002

  w[7]

_W_8: real = 1.40131000E-002

  w[8]

_W_9: real = -8.26608000E-002

  w[9]

## GGA_XC_TH_FCFO

Tozer and Handy v. FCFO

SCALE: real = 1.00000000E+000

  Scales this functional

_W_0: real = -8.64448000E-001

  w[0]

_W_10: real = 5.56080000E-002

  w[10]

_W_11: real = -9.36227000E-003

  w[11]

_W_12: real = -6.77146000E-003

  w[12]

_W_13: real = 5.15199000E-002

  w[13]

_W_14: real = -8.74213000E-002

  w[14]

_W_15: real = 4.23827000E-002

  w[15]

_W_16: real = 4.31940000E-001

  w[16]

_W_17: real = -6.91153000E-001

  w[17]

_W_18: real = -6.37866000E-001

  w[18]

_W_19: real = 1.07565000E+000

  w[19]

_W_1: real = 5.65130000E-001

  w[1]

_W_20: real = 0.00000000E+000

  w[20]

_W_2: real = -1.27306000E+000

  w[2]

_W_3: real = 3.09681000E-001

  w[3]

_W_4: real = -2.87658000E-001

  w[4]

_W_5: real = 5.88767000E-001

  w[5]

_W_6: real = -2.52700000E-001

  w[6]

_W_7: real = 2.23563000E-002

  w[7]

_W_8: real = 1.40131000E-002

  w[8]

_W_9: real = -8.26608000E-002

  w[9]

## GGA_XC_TH_FCO

Tozer and Handy v. FCO

SCALE: real = 1.00000000E+000

  Scales this functional

_W_0: real = -9.62998000E-001

  w[0]

_W_10: real = 3.83072000E-002

  w[10]

_W_11: real = -5.26905000E-003

  w[11]

_W_12: real = -3.81514000E-003

  w[12]

_W_13: real = 3.21541000E-002

  w[13]

_W_14: real = -5.68280000E-002

  w[14]

_W_15: real = 2.88585000E-002

  w[15]

_W_16: real = 3.68326000E-001

  w[16]

_W_17: real = -3.28799000E-001

  w[17]

_W_18: real = -1.22595000E+000

  w[18]

_W_19: real = 1.36412000E+000

  w[19]

_W_1: real = 8.60233000E-001

  w[1]

_W_20: real = 0.00000000E+000

  w[20]

_W_2: real = -1.54092000E+000

  w[2]

_W_3: real = 3.81602000E-001

  w[3]

_W_4: real = -2.10208000E-001

  w[4]

_W_5: real = 3.91496000E-001

  w[5]

_W_6: real = -1.07660000E-001

  w[6]

_W_7: real = -1.05324000E-002

  w[7]

_W_8: real = 8.37384000E-003

  w[8]

_W_9: real = -6.17859000E-002

  w[9]

## GGA_XC_TH_FL

Tozer and Handy v. FL

SCALE: real = 1.00000000E+000

  Scales this functional

_W_0: real = -1.06141000E+000

  w[0]

_W_10: real = 0.00000000E+000

  w[10]

_W_11: real = 0.00000000E+000

  w[11]

_W_12: real = 0.00000000E+000

  w[12]

_W_13: real = 0.00000000E+000

  w[13]

_W_14: real = 0.00000000E+000

  w[14]

_W_15: real = 0.00000000E+000

  w[15]

_W_16: real = 0.00000000E+000

  w[16]

_W_17: real = 0.00000000E+000

  w[17]

_W_18: real = 0.00000000E+000

  w[18]

_W_19: real = 0.00000000E+000

  w[19]

_W_1: real = 8.98203000E-001

  w[1]

_W_20: real = 0.00000000E+000

  w[20]

_W_2: real = -1.34439000E+000

  w[2]

_W_3: real = 3.02369000E-001

  w[3]

_W_4: real = 0.00000000E+000

  w[4]

_W_5: real = 0.00000000E+000

  w[5]

_W_6: real = 0.00000000E+000

  w[6]

_W_7: real = 0.00000000E+000

  w[7]

_W_8: real = 0.00000000E+000

  w[8]

_W_9: real = 0.00000000E+000

  w[9]

## GGA_XC_VV10

Vydrov and Van Voorhis

SCALE: real = 1.00000000E+000

  Scales this functional

_B: real = 5.90000000E+000

  VV10 b parameter

_C: real = 9.30000000E-003

  VV10 C parameter

## GGA_XC_XLYP

XLYP

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_X_2D_B86

Becke 86 in 2D

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_X_2D_B86_MGC

Becke 86 with modified gradient correction for 2D

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_X_2D_B88

Becke 88 in 2D

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_X_2D_PBE

Perdew, Burke & Ernzerhof in 2D

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_X_AIRY

Constantin et al based on the Airy gas

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_X_AK13

Armiento & Kuemmel 2013

SCALE: real = 1.00000000E+000

  Scales this functional

_B1: real = 1.74959016E+000

  B1

_B2: real = -1.62613337E+000

  B2

## GGA_X_AM05

Armiento & Mattsson 05

SCALE: real = 1.00000000E+000

  Scales this functional

_ALPHA: real = 2.80400000E+000

  alpha

_C: real = 7.16800000E-001

  c

## GGA_X_APBE

mu fixed from the semiclassical neutral atom

SCALE: real = 1.00000000E+000

  Scales this functional

_KAPPA: real = 8.04000000E-001

  Asymptotic value of the enhancement function

_MU: real = 2.60000000E-001

  Coefficient of the 2nd order expansion

## GGA_X_B86

Becke 86

SCALE: real = 1.00000000E+000

  Scales this functional

_BETA: real = 3.86878069E-003

  Small x limit

_GAMMA: real = 4.00000000E-003

  Parameter in the denominator

_OMEGA: real = 1.00000000E+000

  Exponent of denominator

## GGA_X_B86_MGC

Becke 86 with modified gradient correction

SCALE: real = 1.00000000E+000

  Scales this functional

_BETA: real = 4.02997989E-003

  Small x limit

_GAMMA: real = 7.00000000E-003

  Parameter in the denominator

_OMEGA: real = 8.00000000E-001

  Exponent of denominator

## GGA_X_B86_R

Revised Becke 86 with modified gradient correction

SCALE: real = 1.00000000E+000

  Scales this functional

_BETA: real = 2.03151949E-003

  Small x limit

_GAMMA: real = 2.85566417E-003

  Parameter in the denominator

_OMEGA: real = 8.00000000E-001

  Exponent of denominator

## GGA_X_B88

Becke 88

SCALE: real = 1.00000000E+000

  Scales this functional

_BETA: real = 4.20000000E-003

  beta/X_FACTOR_C is the coefficient of the gradient expansion

_GAMMA: real = 6.00000000E+000

  gamma should be 6 to get the right asymptotics of Ex

## GGA_X_B88M

Becke 88 reoptimized to be used with tau1

SCALE: real = 1.00000000E+000

  Scales this functional

_BETA: real = 4.50000000E-003

  beta/X_FACTOR_C is the coefficient of the gradient expansion

_GAMMA: real = 6.00000000E+000

  gamma should be 6 to get the right asymptotics of Ex

## GGA_X_B88_6311G

Becke 88 reoptimized with the 6-311G** basis set

SCALE: real = 1.00000000E+000

  Scales this functional

_BETA: real = 5.10000000E-003

  beta/X_FACTOR_C is the coefficient of the gradient expansion

_GAMMA: real = 6.00000000E+000

  gamma should be 6 to get the right asymptotics of Ex

## GGA_X_BAYESIAN

Bayesian best fit for the enhancement factor

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_X_BCGP

Burke, Cancio, Gould, and Pittalis

SCALE: real = 1.00000000E+000

  Scales this functional

_KAPPA: real = 8.04000000E-001

  Asymptotic value of the enhancement function

_MU: real = 2.49000000E-001

  Coefficient of the 2nd order expansion

## GGA_X_BEEFVDW

BEEF-vdW exchange

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_X_BPCCAC

BPCCAC (GRAC for the energy)

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_X_C09X

C09x to be used with the VdW of Rutgers-Chalmers

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_X_CAP

Correct Asymptotic Potential

SCALE: real = 1.00000000E+000

  Scales this functional

_ALPHAOAX: real = -2.19514973E-001

  alphaoAx

_C: real = 5.24053395E-002

  c

## GGA_X_CHACHIYO

Chachiyo exchange

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_X_DK87_R1

dePristo & Kress 87 version R1

SCALE: real = 1.00000000E+000

  Scales this functional

_A1: real = 8.61504000E-001

  a1 parameter

_ALPHA: real = 1.00000000E+000

  alpha parameter

_B1: real = 4.42860000E-002

  b1 parameter

## GGA_X_DK87_R2

dePristo & Kress 87 version R2

SCALE: real = 1.00000000E+000

  Scales this functional

_A1: real = 8.61213000E-001

  a1 parameter

_ALPHA: real = 9.80000000E-001

  alpha parameter

_B1: real = 4.20760000E-002

  b1 parameter

## GGA_X_EB88

Non-empirical (excogitated) B88 functional of Becke and Elliott

SCALE: real = 1.00000000E+000

  Scales this functional

_BETA: real = 3.96850263E-003

  beta/X_FACTOR_C is the coefficient of the gradient expansion

_GAMMA: real = 6.00000000E+000

  gamma should be 6 to get the right asymptotics of Ex

## GGA_X_ECMV92

Engel, Chevary, Macdonald and Vosko

SCALE: real = 1.00000000E+000

  Scales this functional

_A1: real = 2.78428000E+001

  a1

_A2: real = 1.17683000E+001

  a2

_A3: real = 0.00000000E+000

  a3

_B1: real = 2.75026000E+001

  b1

_B2: real = 5.77280000E+000

  b2

_B3: real = 0.00000000E+000

  b3

## GGA_X_EV93

Engel and Vosko

SCALE: real = 1.00000000E+000

  Scales this functional

_A1: real = 1.64712700E+000

  a1

_A2: real = 9.80118000E-001

  a2

_A3: real = 1.73990000E-002

  a3

_B1: real = 1.52367100E+000

  b1

_B2: real = 3.67229000E-001

  b2

_B3: real = 1.12820000E-002

  b3

## GGA_X_FD_LB94

Functional derivative recovered from the stray LB94 potential

SCALE: real = 1.00000000E+000

  Scales this functional

_BETA: real = 5.00000000E-002

  beta parameter

## GGA_X_FD_REVLB94

Revised FD_LB94

SCALE: real = 1.00000000E+000

  Scales this functional

_BETA: real = 4.00000000E-003

  beta parameter

## GGA_X_FT97_A

Filatov & Thiel 97 (version A)

SCALE: real = 1.00000000E+000

  Scales this functional

_BETA0: real = 2.93000000E-003

  beta0

_BETA1: real = 0.00000000E+000

  beta1

_BETA2: real = 0.00000000E+000

  beta2

## GGA_X_FT97_B

Filatov & Thiel 97 (version B)

SCALE: real = 1.00000000E+000

  Scales this functional

_BETA0: real = 2.91364400E-003

  beta0

_BETA1: real = 9.47416900E-004

  beta1

_BETA2: real = 6.25574632E+006

  beta2

## GGA_X_G96

Gill 96

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_X_GAM

Minnesota GAM exhange functional

SCALE: real = 1.00000000E+000

  Scales this functional

_CC00: real = 1.32730000E+000

  _CC00

_CC01: real = 8.86102000E-001

  _CC01

_CC02: real = -5.73833000E+000

  _CC02

_CC03: real = 8.60197000E+000

  _CC03

_CC10: real = -7.86018000E-001

  _CC10

_CC11: real = -4.78787000E+000

  _CC11

_CC12: real = 3.90989000E+000

  _CC12

_CC13: real = -2.11611000E+000

  _CC13

_CC20: real = 8.02575000E-001

  _CC20

_CC21: real = 1.44363000E+001

  _CC21

_CC22: real = 8.42735000E+000

  _CC22

_CC23: real = -6.21552000E+000

  _CC23

_CC30: real = -1.42331000E-001

  _CC30

_CC31: real = -1.34598000E+001

  _CC31

_CC32: real = 1.52355000E+000

  _CC32

_CC33: real = -1.00530000E+001

  _CC33

## GGA_X_GG99

Gilbert and Gill 1999

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_X_HCTH_A

HCTH-A

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_X_HERMAN

Herman Xalphabeta GGA

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_X_HJS_B88

HJS screened exchange B88 version

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = 9.68615000E-003

  a0

_A1: real = -2.42498000E-002

  a1

_A2: real = 2.59009000E-002

  a2

_A3: real = -1.36606000E-002

  a3

_A4: real = 3.09606000E-003

  a4

_A5: real = -7.32583000E-005

  a5

_B0: real = -2.50356000E+000

  b0

_B1: real = 2.79656000E+000

  b1

_B2: real = -1.79401000E+000

  b2

_B3: real = 7.14888000E-001

  b3

_B4: real = -1.65924000E-001

  b4

_B5: real = 1.18379000E-002

  b5

_B6: real = 3.78060000E-003

  b6

_B7: real = -1.57905000E-004

  b7

_B8: real = 1.45323000E-006

  b8

_OMEGA: real = 1.10000000E-001

  omega

## GGA_X_HJS_B88_V2

HJS screened exchange B88 corrected version

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = 2.53933000E-002

  a0

_A1: real = -6.73075000E-002

  a1

_A2: real = 8.91476000E-002

  a2

_A3: real = -4.54168000E-002

  a3

_A4: real = -7.65813000E-003

  a4

_A5: real = 1.42506000E-002

  a5

_B0: real = -2.65060000E+000

  b0

_B1: real = 3.91108000E+000

  b1

_B2: real = -3.31509000E+000

  b2

_B3: real = 1.54485000E+000

  b3

_B4: real = -1.98386000E-001

  b4

_B5: real = -1.36112000E-001

  b5

_B6: real = 6.47862000E-002

  b6

_B7: real = 1.59586000E-002

  b7

_B8: real = -2.45066000E-004

  b8

_OMEGA: real = 1.10000000E-001

  omega

## GGA_X_HJS_B97X

HJS screened exchange B97x version

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = 2.73550000E-003

  a0

_A1: real = 4.32970000E-002

  a1

_A2: real = -6.69379000E-002

  a2

_A3: real = 6.99060000E-002

  a3

_A4: real = -4.74635000E-002

  a4

_A5: real = 1.53092000E-002

  a5

_B0: real = 1.58279000E+001

  b0

_B1: real = -2.68145000E+001

  b1

_B2: real = 1.78127000E+001

  b2

_B3: real = -5.98246000E+000

  b3

_B4: real = 1.25408000E+000

  b4

_B5: real = -2.70783000E-001

  b5

_B6: real = 9.19536000E-002

  b6

_B7: real = -1.40960000E-002

  b7

_B8: real = 4.54660000E-003

  b8

_OMEGA: real = 1.10000000E-001

  omega

## GGA_X_HJS_PBE

HJS screened exchange PBE version

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = 1.59941000E-002

  a0

_A1: real = 8.52995000E-002

  a1

_A2: real = -1.60368000E-001

  a2

_A3: real = 1.52645000E-001

  a3

_A4: real = -9.71263000E-002

  a4

_A5: real = 4.22061000E-002

  a5

_B0: real = 5.33319000E+000

  b0

_B1: real = -1.24780000E+001

  b1

_B2: real = 1.10988000E+001

  b2

_B3: real = -5.11013000E+000

  b3

_B4: real = 1.71468000E+000

  b4

_B5: real = -6.10380000E-001

  b5

_B6: real = 3.07555000E-001

  b6

_B7: real = -7.70547000E-002

  b7

_B8: real = 3.34840000E-002

  b8

_OMEGA: real = 1.10000000E-001

  omega

## GGA_X_HJS_PBE_SOL

HJS screened exchange PBE_SOL version

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = 4.73330000E-003

  a0

_A1: real = 4.03304000E-002

  a1

_A2: real = -5.74615000E-002

  a2

_A3: real = 4.35395000E-002

  a3

_A4: real = -2.16251000E-002

  a4

_A5: real = 6.37210000E-003

  a5

_B0: real = 8.52056000E+000

  b0

_B1: real = -1.39885000E+001

  b1

_B2: real = 9.28583000E+000

  b2

_B3: real = -3.27287000E+000

  b3

_B4: real = 8.43499000E-001

  b4

_B5: real = -2.35543000E-001

  b5

_B6: real = 8.47074000E-002

  b6

_B7: real = -1.71561000E-002

  b7

_B8: real = 5.05520000E-003

  b8

_OMEGA: real = 1.10000000E-001

  omega

## GGA_X_HTBS

Haas, Tran, Blaha, and Schwarz

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_X_ITYH

Short-range recipe for B88 functional - erf

SCALE: real = 1.00000000E+000

  Scales this functional

_OMEGA: real = 2.00000000E-001

  screening parameter

## GGA_X_ITYH_OPTX

Short-range recipe for OPTX functional

SCALE: real = 1.00000000E+000

  Scales this functional

_A: real = 1.05151000E+000

  a

_B: real = 1.53858184E+000

  b

_GAMMA: real = 6.00000000E-003

  gamma

_OMEGA: real = 2.00000000E-001

  omega

## GGA_X_ITYH_PBE

Short-range recipe for PBE functional

SCALE: real = 1.00000000E+000

  Scales this functional

_KAPPA: real = 8.04000000E-001

  Asymptotic value of the enhancement function

_MU: real = 2.19514973E-001

  Coefficient of the 2nd order expansion

_OMEGA: real = 3.30000000E-001

  Range-separation parameter

## GGA_X_KGG99

Gilbert and Gill 1999 (mixed)

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_X_KT1

Exchange part of Keal and Tozer version 1

SCALE: real = 1.00000000E+000

  Scales this functional

_DELTA: real = 1.00000000E-001

  delta

_GAMMA: real = -6.00000000E-003

  gamma

## GGA_X_LAG

Local Airy Gas

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_X_LAMBDA_CH_N

lambda_CH(N) version of PBE

SCALE: real = 1.00000000E+000

  Scales this functional

_KAPPA: real = 2.19514973E-001

  Asymptotic value of the enhancement function

_MU: real = 2.21500000E+000

  Coefficient of the 2nd order expansion

_N: real = 1.00000000E+023

  Number of electrons

## GGA_X_LAMBDA_LO_N

lambda_LO(N) version of PBE

SCALE: real = 1.00000000E+000

  Scales this functional

_KAPPA: real = 2.19514973E-001

  Asymptotic value of the enhancement function

_MU: real = 2.27300000E+000

  Coefficient of the 2nd order expansion

_N: real = 1.00000000E+023

  Number of electrons

## GGA_X_LAMBDA_OC2_N

lambda_OC2(N) version of PBE

SCALE: real = 1.00000000E+000

  Scales this functional

_KAPPA: real = 2.19514973E-001

  Asymptotic value of the enhancement function

_MU: real = 2.00000000E+000

  Coefficient of the 2nd order expansion

_N: real = 1.00000000E+023

  Number of electrons

## GGA_X_LB

van Leeuwen & Baerends

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_X_LBM

van Leeuwen & Baerends modified

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_X_LG93

Lacks & Gordon 93

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_X_LSPBE

lsPBE, a PW91-like modification of PBE exchange

SCALE: real = 1.00000000E+000

  Scales this functional

_ALPHA: real = 1.45165000E-003

  Exponent that should satisfy the PW91 criterion

_KAPPA: real = 8.04000000E-001

  Asymptotic value of the enhancement function

_MU: real = 2.19514973E-001

  Coefficient of the 2nd order expansion of the full Lspbe functional

## GGA_X_LSRPBE

lsRPBE, a PW91-like modification of RPBE

SCALE: real = 1.00000000E+000

  Scales this functional

_ALPHA: real = 6.80892000E-003

  Exponent that should satisfy the PW91 criterion

_KAPPA: real = 8.04000000E-001

  Asymptotic value of the enhancement function

_MU: real = 2.19514973E-001

  Coefficient of the 2nd order expansion of the full Lspbe functional

## GGA_X_LV_RPW86

Berland and Hyldgaard

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_X_MB88

Modified Becke 88 for proton transfer

SCALE: real = 1.00000000E+000

  Scales this functional

_BETA: real = 1.10000000E-003

  beta/X_FACTOR_C is the coefficient of the gradient expansion

_GAMMA: real = 6.00000000E+000

  gamma should be 6 to get the right asymptotics of Ex

## GGA_X_MPBE

Adamo & Barone modification to PBE

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_X_MPW91

mPW91 of Adamo & Barone

SCALE: real = 1.00000000E+000

  Scales this functional

_ALPHA: real = 1.00000000E+002

  parameter of the exponential term

_BT: real = 4.26000000E-003

  a = 6 bt/X2S

_EXPO: real = 3.72000000E+000

  exponent of the power in the numerator

## GGA_X_N12

Minnesota N12 exchange functional

SCALE: real = 1.00000000E+000

  Scales this functional

_CC00: real = 1.00000000E+000

  _CC00

_CC01: real = 5.07880000E-001

  _CC01

_CC02: real = 1.68233000E-001

  _CC02

_CC03: real = 1.28887000E-001

  _CC03

_CC10: real = 8.60211000E-002

  _CC10

_CC11: real = -1.71008000E+001

  _CC11

_CC12: real = 6.50814000E+001

  _CC12

_CC13: real = -7.01726000E+001

  _CC13

_CC20: real = -3.90755000E-001

  _CC20

_CC21: real = 5.13392000E+001

  _CC21

_CC22: real = -1.66220000E+002

  _CC22

_CC23: real = 1.42738000E+002

  _CC23

_CC30: real = 4.03611000E-001

  _CC30

_CC31: real = -3.44631000E+001

  _CC31

_CC32: real = 7.61661000E+001

  _CC32

_CC33: real = -2.41834000E+000

  _CC33

## GGA_X_NCAP

Nearly correct asymptotic potential

SCALE: real = 1.00000000E+000

  Scales this functional

_ALPHA: real = 3.45111722E-001

  alpha

_BETA: real = 1.80856970E-002

  beta

_MU: real = 2.19514973E-001

  mu

_ZETA: real = 3.04121419E-001

  zeta

## GGA_X_OL2

Exchange form based on Ou-Yang and Levy v.2

SCALE: real = 1.00000000E+000

  Scales this functional

_AA: real = 9.56457403E-002

  aa

_BB: real = 9.56457403E-002

  bb

_CC: real = 4.09883361E+000

  cc

## GGA_X_OPTB86B_VDW

Becke 86 reoptimized for use with vdW functional of Dion et al

SCALE: real = 1.00000000E+000

  Scales this functional

_BETA: real = 2.03151949E-003

  Small x limit

_GAMMA: real = 2.03151949E-003

  Parameter in the denominator

_OMEGA: real = 8.00000000E-001

  Exponent of denominator

## GGA_X_OPTB88_VDW

opt-Becke 88 for vdW

SCALE: real = 1.00000000E+000

  Scales this functional

_BETA: real = 3.36865924E-003

  beta/X_FACTOR_C is the coefficient of the gradient expansion

_GAMMA: real = 6.98131701E+000

  gamma should be 6 to get the right asymptotics of Ex

## GGA_X_OPTPBE_VDW

Reparametrized PBE for vdW

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_X_OPTX

Handy & Cohen OPTX 01

SCALE: real = 1.00000000E+000

  Scales this functional

_A: real = 1.05151000E+000

  a

_B: real = 1.53858184E+000

  b

_GAMMA: real = 6.00000000E-003

  gamma

## GGA_X_PBE

Perdew, Burke & Ernzerhof

SCALE: real = 1.00000000E+000

  Scales this functional

_KAPPA: real = 8.04000000E-001

  Asymptotic value of the enhancement function

_MU: real = 2.19514973E-001

  Coefficient of the 2nd order expansion

## GGA_X_PBEA

Madsen 07

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_X_PBEFE

PBE for formation energies

SCALE: real = 1.00000000E+000

  Scales this functional

_KAPPA: real = 4.37000000E-001

  Asymptotic value of the enhancement function

_MU: real = 3.46000000E-001

  Coefficient of the 2nd order expansion

## GGA_X_PBEINT

PBE for hybrid interfaces

SCALE: real = 1.00000000E+000

  Scales this functional

_ALPHA: real = 1.97000000E-001

  defines the width of the interpolation

_KAPPA: real = 8.04000000E-001

  Asymptotic value of the enhancement function

_MUGE: real = 1.23456790E-001

  Limiting value for small s

_MUPBE: real = 2.19514973E-001

  Limiting value for large s

## GGA_X_PBEK1_VDW

Reparametrized PBE for vdW

SCALE: real = 1.00000000E+000

  Scales this functional

_KAPPA: real = 1.00000000E+000

  Asymptotic value of the enhancement function

_MU: real = 2.19514973E-001

  Coefficient of the 2nd order expansion

## GGA_X_PBEPOW

PBE power

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_X_PBETRANS

Gradient-regulated connection-based correction for the PBE exchange

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_X_PBE_JSJR

Reparametrized PBE by Pedroza, Silva & Capelle

SCALE: real = 1.00000000E+000

  Scales this functional

_KAPPA: real = 8.04000000E-001

  Asymptotic value of the enhancement function

_MU: real = 1.51333934E-001

  Coefficient of the 2nd order expansion

## GGA_X_PBE_MOL

Reparametrized PBE by del Campo, Gazquez, Trickey & Vela

SCALE: real = 1.00000000E+000

  Scales this functional

_KAPPA: real = 8.04000000E-001

  Asymptotic value of the enhancement function

_MU: real = 2.75830000E-001

  Coefficient of the 2nd order expansion

## GGA_X_PBE_R

Revised PBE from Zhang & Yang

SCALE: real = 1.00000000E+000

  Scales this functional

_KAPPA: real = 1.24500000E+000

  Asymptotic value of the enhancement function

_MU: real = 2.19514973E-001

  Coefficient of the 2nd order expansion

## GGA_X_PBE_SOL

Perdew, Burke & Ernzerhof SOL

SCALE: real = 1.00000000E+000

  Scales this functional

_KAPPA: real = 8.04000000E-001

  Asymptotic value of the enhancement function

_MU: real = 1.23456790E-001

  Coefficient of the 2nd order expansion

## GGA_X_PBE_TCA

PBE revised by Tognetti et al

SCALE: real = 1.00000000E+000

  Scales this functional

_KAPPA: real = 1.22700000E+000

  Asymptotic value of the enhancement function

_MU: real = 2.19514973E-001

  Coefficient of the 2nd order expansion

## GGA_X_PW86

Perdew & Wang 86

SCALE: real = 1.00000000E+000

  Scales this functional

_AA: real = 1.29600000E+000

  Coefficient of s^2 term

_BB: real = 1.40000000E+001

  Coefficient of s^4 term

_CC: real = 2.00000000E-001

  Coefficient of s^6 term

## GGA_X_PW91

Perdew & Wang 91

SCALE: real = 1.00000000E+000

  Scales this functional

_A: real = 1.96450000E-001

  a parameter

_ALPHA: real = 1.00000000E+002

  alpha parameter

_B: real = 7.79560000E+000

  b parameter

_C: real = 2.74300000E-001

  c parameter

_D: real = -1.50800000E-001

  d parameter

_EXPO: real = 4.00000000E+000

  exponent

_F: real = 4.00000000E-003

  f parameter

## GGA_X_PW91_MOD

PW91, alternate version with more digits

SCALE: real = 1.00000000E+000

  Scales this functional

_ALPHA: real = 1.00000000E+002

  parameter of the exponential term

_BT: real = 4.20000000E-003

  a = 6 bt/X2S

_EXPO: real = 4.00000000E+000

  exponent of the power in the numerator

## GGA_X_Q1D

Functional for quasi-1D systems

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_X_Q2D

Chiodo et al

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_X_REVSSB_D

Revised Swart, Sola and Bickelhaupt dispersion

SCALE: real = 1.00000000E+000

  Scales this functional

_A: real = 1.08213800E+000

  A, Constant s limit

_B: real = 1.77998000E-001

  B in B s^2/(1 + C s^2)

_C: real = 2.46582000E-001

  C in B s^2/(1 + C s^2)

_D: real = 1.77998000E-001

  D in D s^2/(1 + E s^4)

_DELTA: real = 1.00000000E-001

  delta, KT parameter

_E: real = 6.28467300E+000

  E in D s^2/(1 + E s^4)

_F: real = 1.00000000E+000

  F, prefactor for KT term

_U: real = -6.18168000E-001

  u, reweighting of KT and SSB terms

## GGA_X_RGE2

Regularized PBE

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_X_RPBE

Hammer, Hansen, and Norskov

SCALE: real = 1.00000000E+000

  Scales this functional

_KAPPA: real = 8.04000000E-001

  Asymptotic value of the enhancement function

_MU: real = 2.19514973E-001

  Coefficient of the 2nd order expansion

## GGA_X_RPW86

Refitted Perdew & Wang 86

SCALE: real = 1.00000000E+000

  Scales this functional

_AA: real = 1.85100000E+000

  Coefficient of s^2 term

_BB: real = 1.73300000E+001

  Coefficient of s^4 term

_CC: real = 1.63000000E-001

  Coefficient of s^6 term

## GGA_X_S12G

Swart 2012 GGA exchange

SCALE: real = 1.00000000E+000

  Scales this functional

_A: real = 1.03842032E+000

  A parameter

_B: real = 7.18579680E-001

  B parameter

_C: real = 4.03198000E-003

  C parameter

_D: real = 1.04596000E-003

  D parameter

_E: real = 5.94635000E-003

  E parameter

## GGA_X_SFAT

Short-range recipe for B88 functional - Yukawa

SCALE: real = 1.00000000E+000

  Scales this functional

_OMEGA: real = 4.40000000E-001

  screening parameter

## GGA_X_SFAT_PBE

Short-range recipe for PBE functional - Yukawa

SCALE: real = 1.00000000E+000

  Scales this functional

_OMEGA: real = 4.40000000E-001

  screening parameter

## GGA_X_SG4

Semiclassical GGA at fourth order

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_X_SOGGA

Second-order generalized gradient approximation

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_X_SOGGA11

Second-order generalized gradient approximation 2011

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = 5.00000000E-001

  a0

_A1: real = -2.95535000E+000

  a1

_A2: real = 1.57974000E+001

  a2

_A3: real = -9.11804000E+001

  a3

_A4: real = 9.62030000E+001

  a4

_A5: real = 1.86830000E-001

  a5

_B0: real = 5.00000000E-001

  b0

_B1: real = 3.50743000E+000

  b1

_B2: real = -1.29523000E+001

  b2

_B3: real = 4.97870000E+001

  b3

_B4: real = -3.32545000E+001

  b4

_B5: real = -1.11396000E+001

  b5

_KAPPA: real = 5.52000000E-001

  kappa

_MU: real = 1.23456790E-001

  mu

## GGA_X_SSB

Swart, Sola and Bickelhaupt

SCALE: real = 1.00000000E+000

  Scales this functional

_A: real = 1.07176900E+000

  A, Constant s limit

_B: real = 1.37574000E-001

  B in B s^2/(1 + C s^2)

_C: real = 1.87883000E-001

  C in B s^2/(1 + C s^2)

_D: real = 1.37574000E-001

  D in D s^2/(1 + E s^4)

_DELTA: real = 1.00000000E-001

  delta, KT parameter

_E: real = 6.63531500E+000

  E in D s^2/(1 + E s^4)

_F: real = 9.95010000E-001

  F, prefactor for KT term

_U: real = -1.20564300E+000

  u, reweighting of KT and SSB terms

## GGA_X_SSB_D

Swart, Sola and Bickelhaupt dispersion

SCALE: real = 1.00000000E+000

  Scales this functional

_A: real = 1.07996600E+000

  A, Constant s limit

_B: real = 1.97465000E-001

  B in B s^2/(1 + C s^2)

_C: real = 2.72729000E-001

  C in B s^2/(1 + C s^2)

_D: real = 1.97465000E-001

  D in D s^2/(1 + E s^4)

_DELTA: real = 1.00000000E-001

  delta, KT parameter

_E: real = 5.87364500E+000

  E in D s^2/(1 + E s^4)

_F: real = 9.49488000E-001

  F, prefactor for KT term

_U: real = -7.49940000E-001

  u, reweighting of KT and SSB terms

## GGA_X_SSB_SW

Swart, Sola and Bickelhaupt correction to PBE

SCALE: real = 1.00000000E+000

  Scales this functional

_A: real = 1.05150000E+000

  A, Constant s limit

_B: real = 1.91458000E-001

  B in B s^2/(1 + C s^2)

_C: real = 2.54443000E-001

  C in B s^2/(1 + C s^2)

_D: real = 1.80708000E-001

  D in D s^2/(1 + E s^4)

_E: real = 4.03667400E+000

  E in D s^2/(1 + E s^4)

## GGA_X_VMT84_GE

VMT{8,4} with constraint satisfaction with mu = mu_GE

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_X_VMT84_PBE

VMT{8,4} with constraint satisfaction with mu = mu_PBE

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_X_VMT_GE

Vela, Medel, and Trickey with mu = mu_GE

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_X_VMT_PBE

Vela, Medel, and Trickey with mu = mu_PBE

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_X_WC

Wu & Cohen

SCALE: real = 1.00000000E+000

  Scales this functional

## GGA_X_WPBEH

short-range part of the PBE (default w=0 gives PBEh)

SCALE: real = 1.00000000E+000

  Scales this functional

_OMEGA: real = 0.00000000E+000

  screening parameter

## GGA_X_XPBE

Extended PBE by Xu & Goddard III

SCALE: real = 1.00000000E+000

  Scales this functional

_KAPPA: real = 9.19540000E-001

  Asymptotic value of the enhancement function

_MU: real = 2.32140000E-001

  Coefficient of the 2nd order expansion

## GV09

Combination of three different exchange hole models

CUTOFF_RADIUS: real = 0.00000000E+000 [angstrom]

  Defines cutoff for lower integration boundary

GAMMA: real = 1.00000000E+000

  Parameter for Becke Roussel hole

SCALE_X: real = 1.00000000E+000

  scales the exchange part of the functional

## HCTH

Uses the HCTH class of functionals

PARAMETER_SET: enum = 120

  Usage: PARAMETER_SET 407

  Valid values:

  - `93`

  - `120`

  - `147`

  - `407`

  - `HLE`

  Which version of the parameters should be used

## HYB_GGA_XC_APBE0

Hybrid based on APBE

SCALE: real = 1.00000000E+000

  Scales this functional

## HYB_GGA_XC_APF

APF hybrid functional

SCALE: real = 1.00000000E+000

  Scales this functional

## HYB_GGA_XC_B1LYP

B1LYP

SCALE: real = 1.00000000E+000

  Scales this functional

_CX: real = 2.50000000E-001

  Fraction of exact exchange

## HYB_GGA_XC_B1PW91

B1PW91

SCALE: real = 1.00000000E+000

  Scales this functional

_CX: real = 2.50000000E-001

  Fraction of exact exchange

## HYB_GGA_XC_B1WC

B1WC

SCALE: real = 1.00000000E+000

  Scales this functional

_CX: real = 1.60000000E-001

  Fraction of exact exchange

## HYB_GGA_XC_B3LYP

B3LYP

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = 2.00000000E-001

  Fraction of exact exchange

_AC: real = 8.10000000E-001

  Fraction of GGA correlation correction

_AX: real = 7.20000000E-001

  Fraction of GGA exchange correction

## HYB_GGA_XC_B3LYP3

B3LYP with VWN functional 3 instead of RPA

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = 2.00000000E-001

  Fraction of exact exchange

_AC: real = 8.10000000E-001

  Fraction of GGA correlation correction

_AX: real = 7.20000000E-001

  Fraction of GGA exchange correction

## HYB_GGA_XC_B3LYP5

B3LYP with VWN functional 5 instead of RPA

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = 2.00000000E-001

  Fraction of exact exchange

_AC: real = 8.10000000E-001

  Fraction of GGA correlation correction

_AX: real = 7.20000000E-001

  Fraction of GGA exchange correction

## HYB_GGA_XC_B3LYPS

B3LYP*

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = 1.50000000E-001

  Fraction of exact exchange

_AC: real = 8.10000000E-001

  Fraction of GGA correlation correction

_AX: real = 7.20000000E-001

  Fraction of GGA exchange correction

## HYB_GGA_XC_B3LYP_MCM1

B3LYP-MCM1

SCALE: real = 1.00000000E+000

  Scales this functional

_P1: real = 1.00000000E+000

  Scale factor for pure exchange

_P2: real = 1.98600000E-001

  Fraction of exact exchange

_P3: real = 6.70900000E-001

  Fraction of non-local exchange correction

_P4: real = 8.02900000E-001

  Fraction of local exchange

_P5: real = 1.13830000E+000

  Fraction of non-local correlation correction

_P6: real = 9.60400000E-001

  Fraction of local correlation

## HYB_GGA_XC_B3LYP_MCM2

B3LYP-MCM2

SCALE: real = 1.00000000E+000

  Scales this functional

_P1: real = 1.00000000E+000

  Scale factor for pure exchange

_P2: real = 2.22800000E-001

  Fraction of exact exchange

_P3: real = 7.29000000E-001

  Fraction of non-local exchange correction

_P4: real = 8.08000000E-001

  Fraction of local exchange

_P5: real = 9.42100000E-001

  Fraction of non-local correlation correction

_P6: real = 9.58900000E-001

  Fraction of local correlation

## HYB_GGA_XC_B3P86

B3P86

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = 2.00000000E-001

  Fraction of exact exchange

_AC: real = 8.10000000E-001

  Fraction of GGA correlation correction

_AX: real = 7.20000000E-001

  Fraction of GGA exchange correction

## HYB_GGA_XC_B3PW91

The original (ACM, B3PW91) hybrid of Becke

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = 2.00000000E-001

  Fraction of exact exchange

_AC: real = 8.10000000E-001

  Fraction of GGA correlation correction

_AX: real = 7.20000000E-001

  Fraction of GGA exchange correction

## HYB_GGA_XC_B5050LYP

B5050LYP

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = 5.00000000E-001

  Fraction of exact exchange

_AC: real = 8.10000000E-001

  Fraction of GGA correlation correction

_AX: real = 4.20000000E-001

  Fraction of GGA exchange correction

## HYB_GGA_XC_B97

Becke 97

SCALE: real = 1.00000000E+000

  Scales this functional

_COS0: real = 9.45400000E-001

  u^0 coefficient for opposite-spin correlation

_COS1: real = 7.47100000E-001

  u^1 coefficient for opposite-spin correlation

_COS2: real = -4.59610000E+000

  u^2 coefficient for opposite-spin correlation

_COS3: real = 0.00000000E+000

  u^3 coefficient for opposite-spin correlation

_COS4: real = 0.00000000E+000

  u^4 coefficient for opposite-spin correlation

_CSS0: real = 1.73700000E-001

  u^0 coefficient for same-spin correlation

_CSS1: real = 2.34870000E+000

  u^1 coefficient for same-spin correlation

_CSS2: real = -2.48680000E+000

  u^2 coefficient for same-spin correlation

_CSS3: real = 0.00000000E+000

  u^3 coefficient for same-spin correlation

_CSS4: real = 0.00000000E+000

  u^4 coefficient for same-spin correlation

_CX0: real = 8.09400000E-001

  u^0 coefficient for exchange

_CX1: real = 5.07300000E-001

  u^1 coefficient for exchange

_CX2: real = 7.48100000E-001

  u^2 coefficient for exchange

_CX3: real = 0.00000000E+000

  u^3 coefficient for exchange

_CX4: real = 0.00000000E+000

  u^4 coefficient for exchange

_CXX: real = 1.94300000E-001

  coefficient for exact exchange

## HYB_GGA_XC_B97_1

Becke 97-1

SCALE: real = 1.00000000E+000

  Scales this functional

_COS0: real = 9.55689000E-001

  u^0 coefficient for opposite-spin correlation

_COS1: real = 7.88552000E-001

  u^1 coefficient for opposite-spin correlation

_COS2: real = -5.47869000E+000

  u^2 coefficient for opposite-spin correlation

_COS3: real = 0.00000000E+000

  u^3 coefficient for opposite-spin correlation

_COS4: real = 0.00000000E+000

  u^4 coefficient for opposite-spin correlation

_CSS0: real = 8.20011000E-002

  u^0 coefficient for same-spin correlation

_CSS1: real = 2.71681000E+000

  u^1 coefficient for same-spin correlation

_CSS2: real = -2.87103000E+000

  u^2 coefficient for same-spin correlation

_CSS3: real = 0.00000000E+000

  u^3 coefficient for same-spin correlation

_CSS4: real = 0.00000000E+000

  u^4 coefficient for same-spin correlation

_CX0: real = 7.89518000E-001

  u^0 coefficient for exchange

_CX1: real = 5.73805000E-001

  u^1 coefficient for exchange

_CX2: real = 6.60975000E-001

  u^2 coefficient for exchange

_CX3: real = 0.00000000E+000

  u^3 coefficient for exchange

_CX4: real = 0.00000000E+000

  u^4 coefficient for exchange

_CXX: real = 2.10000000E-001

  coefficient for exact exchange

## HYB_GGA_XC_B97_1P

version of B97 by Cohen and Handy

SCALE: real = 1.00000000E+000

  Scales this functional

_COS0: real = 9.25300000E-001

  u^0 coefficient for opposite-spin correlation

_COS1: real = 2.02700000E+000

  u^1 coefficient for opposite-spin correlation

_COS2: real = -7.34310000E+000

  u^2 coefficient for opposite-spin correlation

_COS3: real = 0.00000000E+000

  u^3 coefficient for opposite-spin correlation

_COS4: real = 0.00000000E+000

  u^4 coefficient for opposite-spin correlation

_CSS0: real = 2.22800000E-001

  u^0 coefficient for same-spin correlation

_CSS1: real = 1.36780000E+000

  u^1 coefficient for same-spin correlation

_CSS2: real = -1.50680000E+000

  u^2 coefficient for same-spin correlation

_CSS3: real = 0.00000000E+000

  u^3 coefficient for same-spin correlation

_CSS4: real = 0.00000000E+000

  u^4 coefficient for same-spin correlation

_CX0: real = 8.77300000E-001

  u^0 coefficient for exchange

_CX1: real = 2.14900000E-001

  u^1 coefficient for exchange

_CX2: real = 1.52040000E+000

  u^2 coefficient for exchange

_CX3: real = 0.00000000E+000

  u^3 coefficient for exchange

_CX4: real = 0.00000000E+000

  u^4 coefficient for exchange

_CXX: real = 1.50000000E-001

  coefficient for exact exchange

## HYB_GGA_XC_B97_2

Becke 97-2

SCALE: real = 1.00000000E+000

  Scales this functional

_COS0: real = 9.99849000E-001

  u^0 coefficient for opposite-spin correlation

_COS1: real = 1.40626000E+000

  u^1 coefficient for opposite-spin correlation

_COS2: real = -7.44060000E+000

  u^2 coefficient for opposite-spin correlation

_COS3: real = 0.00000000E+000

  u^3 coefficient for opposite-spin correlation

_COS4: real = 0.00000000E+000

  u^4 coefficient for opposite-spin correlation

_CSS0: real = 5.85808000E-001

  u^0 coefficient for same-spin correlation

_CSS1: real = -6.91682000E-001

  u^1 coefficient for same-spin correlation

_CSS2: real = 3.94796000E-001

  u^2 coefficient for same-spin correlation

_CSS3: real = 0.00000000E+000

  u^3 coefficient for same-spin correlation

_CSS4: real = 0.00000000E+000

  u^4 coefficient for same-spin correlation

_CX0: real = 8.27642000E-001

  u^0 coefficient for exchange

_CX1: real = 4.78400000E-002

  u^1 coefficient for exchange

_CX2: real = 1.76125000E+000

  u^2 coefficient for exchange

_CX3: real = 0.00000000E+000

  u^3 coefficient for exchange

_CX4: real = 0.00000000E+000

  u^4 coefficient for exchange

_CXX: real = 2.10000000E-001

  coefficient for exact exchange

## HYB_GGA_XC_B97_3

Becke 97-3

SCALE: real = 1.00000000E+000

  Scales this functional

_COS0: real = 1.13383000E+000

  u^0 coefficient for opposite-spin correlation

_COS1: real = -2.81196700E+000

  u^1 coefficient for opposite-spin correlation

_COS2: real = 7.43130200E+000

  u^2 coefficient for opposite-spin correlation

_COS3: real = -1.96934200E+000

  u^3 coefficient for opposite-spin correlation

_COS4: real = -1.17442300E+001

  u^4 coefficient for opposite-spin correlation

_CSS0: real = 5.62364900E-001

  u^0 coefficient for same-spin correlation

_CSS1: real = -1.32298000E+000

  u^1 coefficient for same-spin correlation

_CSS2: real = 6.35919100E+000

  u^2 coefficient for same-spin correlation

_CSS3: real = -7.46400200E+000

  u^3 coefficient for same-spin correlation

_CSS4: real = 1.82708200E+000

  u^4 coefficient for same-spin correlation

_CX0: real = 7.33464800E-001

  u^0 coefficient for exchange

_CX1: real = 2.92527000E-001

  u^1 coefficient for exchange

_CX2: real = 3.33878900E+000

  u^2 coefficient for exchange

_CX3: real = -1.05115800E+001

  u^3 coefficient for exchange

_CX4: real = 1.06090700E+001

  u^4 coefficient for exchange

_CXX: real = 2.69288000E-001

  coefficient for exact exchange

## HYB_GGA_XC_B97_K

Boese-Martin for Kinetics

SCALE: real = 1.00000000E+000

  Scales this functional

_COS0: real = 1.58613000E+000

  u^0 coefficient for opposite-spin correlation

_COS1: real = -6.20977000E+000

  u^1 coefficient for opposite-spin correlation

_COS2: real = 6.46106000E+000

  u^2 coefficient for opposite-spin correlation

_COS3: real = 0.00000000E+000

  u^3 coefficient for opposite-spin correlation

_COS4: real = 0.00000000E+000

  u^4 coefficient for opposite-spin correlation

_CSS0: real = 1.23550000E-001

  u^0 coefficient for same-spin correlation

_CSS1: real = 2.65399000E+000

  u^1 coefficient for same-spin correlation

_CSS2: real = -3.20694000E+000

  u^2 coefficient for same-spin correlation

_CSS3: real = 0.00000000E+000

  u^3 coefficient for same-spin correlation

_CSS4: real = 0.00000000E+000

  u^4 coefficient for same-spin correlation

_CX0: real = 5.07863000E-001

  u^0 coefficient for exchange

_CX1: real = 1.46873000E+000

  u^1 coefficient for exchange

_CX2: real = -1.51301000E+000

  u^2 coefficient for exchange

_CX3: real = 0.00000000E+000

  u^3 coefficient for exchange

_CX4: real = 0.00000000E+000

  u^4 coefficient for exchange

_CXX: real = 4.20000000E-001

  coefficient for exact exchange

## HYB_GGA_XC_BHANDH

BHandH i.e. BHLYP

SCALE: real = 1.00000000E+000

  Scales this functional

_CX: real = 5.00000000E-001

  Fraction of exact exchange

## HYB_GGA_XC_BHANDHLYP

BHandHLYP

SCALE: real = 1.00000000E+000

  Scales this functional

_CX: real = 5.00000000E-001

  Fraction of exact exchange

## HYB_GGA_XC_BLYP35

BLYP35

SCALE: real = 1.00000000E+000

  Scales this functional

_CX: real = 3.50000000E-001

  Fraction of exact exchange

## HYB_GGA_XC_CAMH_B3LYP

CAM version of B3LYP, tuned for TDDFT

SCALE: real = 1.00000000E+000

  Scales this functional

_AC: real = 8.10000000E-001

  Fraction of LYP correlation

_ALPHA: real = 5.00000000E-001

  Fraction of Hartree-Fock exchange

_BETA: real = -3.10000000E-001

  Fraction of short-range exact exchange

_OMEGA: real = 3.30000000E-001

  Range separation parameter

## HYB_GGA_XC_CAMY_B3LYP

CAMY version of B3LYP

SCALE: real = 1.00000000E+000

  Scales this functional

## HYB_GGA_XC_CAMY_BLYP

CAMY version of BLYP

SCALE: real = 1.00000000E+000

  Scales this functional

## HYB_GGA_XC_CAMY_PBEH

CAMY hybrid screened exchange PBE version

SCALE: real = 1.00000000E+000

  Scales this functional

_ALPHA: real = 2.00000000E-001

  Fraction of exact exchange

_BETA: real = 8.00000000E-001

  Fraction of short-range exchange

_OMEGA: real = 7.00000000E-001

  Range separation parameter

## HYB_GGA_XC_CAM_B3LYP

CAM version of B3LYP

SCALE: real = 1.00000000E+000

  Scales this functional

_AC: real = 8.10000000E-001

  Fraction of LYP correlation

_ALPHA: real = 6.50000000E-001

  Fraction of Hartree-Fock exchange

_BETA: real = -4.60000000E-001

  Fraction of short-range exact exchange

_OMEGA: real = 3.30000000E-001

  Range separation parameter

## HYB_GGA_XC_CAM_O3LYP

CAM-O3LYP

SCALE: real = 1.00000000E+000

  Scales this functional

_B: real = 9.26200000E-001

  fraction of LDA exchage

_C: real = 8.13300000E-001

  fraction of OPTX gradient correction

_CLR: real = 8.00000000E-001

  fraction of long-range HF exchange

_CLYP: real = 8.10000000E-001

  fraction of LYP correlation

_CSR: real = 1.16100000E-001

  fraction of short-range HF exchange

_OMEGA: real = 3.30000000E-001

  range separation parameter

## HYB_GGA_XC_CAM_PBEH

CAM hybrid screened exchange PBE version

SCALE: real = 1.00000000E+000

  Scales this functional

_ALPHA: real = 2.00000000E-001

  Fraction of Hartree-Fock exchange

_BETA: real = 8.00000000E-001

  Fraction of short-range exact exchange

_OMEGA: real = 7.00000000E-001

  Range separation parameter

## HYB_GGA_XC_CAM_QTP_00

CAM-B3LYP retuned using ionization potentials of water

SCALE: real = 1.00000000E+000

  Scales this functional

_AC: real = 8.00000000E-001

  Fraction of LYP correlation

_ALPHA: real = 9.10000000E-001

  Fraction of Hartree-Fock exchange

_BETA: real = -3.70000000E-001

  Fraction of short-range exact exchange

_OMEGA: real = 2.90000000E-001

  Range separation parameter

## HYB_GGA_XC_CAM_QTP_01

CAM-B3LYP retuned using ionization potentials of water

SCALE: real = 1.00000000E+000

  Scales this functional

_AC: real = 8.00000000E-001

  Fraction of LYP correlation

_ALPHA: real = 1.00000000E+000

  Fraction of Hartree-Fock exchange

_BETA: real = -7.70000000E-001

  Fraction of short-range exact exchange

_OMEGA: real = 3.10000000E-001

  Range separation parameter

## HYB_GGA_XC_CAM_QTP_02

CAM-B3LYP retuned using ionization potentials of water

SCALE: real = 1.00000000E+000

  Scales this functional

_AC: real = 1.00000000E+000

  Fraction of LYP correlation

_ALPHA: real = 1.00000000E+000

  Fraction of Hartree-Fock exchange

_BETA: real = -7.20000000E-001

  Fraction of short-range exact exchange

_OMEGA: real = 3.35000000E-001

  Range separation parameter

## HYB_GGA_XC_CAP0

Correct Asymptotic Potential hybrid

SCALE: real = 1.00000000E+000

  Scales this functional

## HYB_GGA_XC_CASE21

CASE21: Constrained And Smoothed semi-Empirical 2021 functional

SCALE: real = 1.00000000E+000

  Scales this functional

_AX: real = 2.50000000E-001

  ax parameter

_CC0: real = 1.14597000E+000

  cc0 parameter

_CC1: real = 9.98463000E-001

  cc1 parameter

_CC2: real = 8.60252000E-001

  cc2 parameter

_CC3: real = 7.30431000E-001

  cc3 parameter

_CC4: real = 5.97762000E-001

  cc4 parameter

_CC5: real = 4.57063000E-001

  cc5 parameter

_CC6: real = 3.08760000E-001

  cc6 parameter

_CC7: real = 1.55654000E-001

  cc7 parameter

_CC8: real = 7.45555000E-005

  cc8 parameter

_CC9: real = -1.55941600E-001

  cc9 parameter

_CX0: real = 8.89402000E-001

  cx0 parameter

_CX1: real = 9.97849000E-001

  cx1 parameter

_CX2: real = 1.11912000E+000

  cx2 parameter

_CX3: real = 1.24555000E+000

  cx3 parameter

_CX4: real = 1.35175000E+000

  cx4 parameter

_CX5: real = 1.44740000E+000

  cx5 parameter

_CX6: real = 1.54252000E+000

  cx6 parameter

_CX7: real = 1.63761000E+000

  cx7 parameter

_CX8: real = 1.73269000E+000

  cx8 parameter

_CX9: real = 1.82777000E+000

  cx9 parameter

_GAMMAC: real = 1.49869874E+001

  gammac parameter

_GAMMAX: real = 2.73028573E-001

  gammax parameter

## HYB_GGA_XC_EDF2

EDF2

SCALE: real = 1.00000000E+000

  Scales this functional

## HYB_GGA_XC_HAPBE

Hybrid based in APBE and zvPBEloc

SCALE: real = 1.00000000E+000

  Scales this functional

## HYB_GGA_XC_HFLYP

HF + LYP correlation

SCALE: real = 1.00000000E+000

  Scales this functional

## HYB_GGA_XC_HJS_B88

HJS hybrid screened exchange B88 version

SCALE: real = 1.00000000E+000

  Scales this functional

## HYB_GGA_XC_HJS_B97X

HJS hybrid screened exchange B97x version

SCALE: real = 1.00000000E+000

  Scales this functional

## HYB_GGA_XC_HJS_PBE

HJS hybrid screened exchange PBE version

SCALE: real = 1.00000000E+000

  Scales this functional

## HYB_GGA_XC_HJS_PBE_SOL

HJS hybrid screened exchange PBE_SOL version

SCALE: real = 1.00000000E+000

  Scales this functional

## HYB_GGA_XC_HPBEINT

hPBEint

SCALE: real = 1.00000000E+000

  Scales this functional

_BETA: real = 1.66666667E-001

  Mixing parameter

## HYB_GGA_XC_HSE03

HSE03

SCALE: real = 1.00000000E+000

  Scales this functional

_BETA: real = 2.50000000E-001

  Mixing parameter

_OMEGA_HF: real = 1.06066017E-001

  Screening parameter for HF

_OMEGA_PBE: real = 1.88988157E-001

  Screening parameter for PBE

## HYB_GGA_XC_HSE06

HSE06

SCALE: real = 1.00000000E+000

  Scales this functional

_BETA: real = 2.50000000E-001

  Mixing parameter

_OMEGA_HF: real = 1.10000000E-001

  Screening parameter for HF

_OMEGA_PBE: real = 1.10000000E-001

  Screening parameter for PBE

## HYB_GGA_XC_HSE12

HSE12

SCALE: real = 1.00000000E+000

  Scales this functional

_BETA: real = 3.13000000E-001

  Mixing parameter

_OMEGA_HF: real = 9.78977840E-002

  Screening parameter for HF

_OMEGA_PBE: real = 9.78977840E-002

  Screening parameter for PBE

## HYB_GGA_XC_HSE12S

HSE12 (short-range version)

SCALE: real = 1.00000000E+000

  Scales this functional

_BETA: real = 4.25000000E-001

  Mixing parameter

_OMEGA_HF: real = 2.15904302E-001

  Screening parameter for HF

_OMEGA_PBE: real = 2.15904302E-001

  Screening parameter for PBE

## HYB_GGA_XC_HSE_SOL

HSEsol

SCALE: real = 1.00000000E+000

  Scales this functional

## HYB_GGA_XC_KMLYP

Kang-Musgrave hybrid

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = 5.57000000E-001

  Fraction of exact exchange

_AC: real = 4.48000000E-001

  Fraction of GGA correlation correction

## HYB_GGA_XC_LB07

Livshits and Baer, empirical functional also used for IP tuning

SCALE: real = 1.00000000E+000

  Scales this functional

_OMEGA: real = 5.00000000E-001

  Range separation parameter

_W: real = 9.00000000E-001

  Fraction of short-range LDA exchange

## HYB_GGA_XC_LCY_BLYP

LCY version of BLYP

SCALE: real = 1.00000000E+000

  Scales this functional

## HYB_GGA_XC_LCY_PBE

LCY version of PBE

SCALE: real = 1.00000000E+000

  Scales this functional

## HYB_GGA_XC_LC_BLYP

LC version of BLYP

SCALE: real = 1.00000000E+000

  Scales this functional

_OMEGA: real = 3.30000000E-001

  Range separation parameter

## HYB_GGA_XC_LC_BLYPR

LC version of BLYP with correlation only in the short range

SCALE: real = 1.00000000E+000

  Scales this functional

_OMEGA: real = 3.30000000E-001

  Range separation parameter

## HYB_GGA_XC_LC_BLYP_EA

LC version of BLYP for electron affinities

SCALE: real = 1.00000000E+000

  Scales this functional

_OMEGA: real = 3.00000000E-001

  Range separation parameter

## HYB_GGA_XC_LC_BOP

LC version of B88

SCALE: real = 1.00000000E+000

  Scales this functional

_OMEGA: real = 4.70000000E-001

  Range separation parameter

## HYB_GGA_XC_LC_PBEOP

LC version of PBE

SCALE: real = 1.00000000E+000

  Scales this functional

_OMEGA: real = 3.30000000E-001

  Range separation parameter

## HYB_GGA_XC_LC_QTP

CAM-B3LYP retuned using ionization potentials of water

SCALE: real = 1.00000000E+000

  Scales this functional

_AC: real = 1.00000000E+000

  Fraction of LYP correlation

_ALPHA: real = 1.00000000E+000

  Fraction of Hartree-Fock exchange

_BETA: real = -1.00000000E+000

  Fraction of short-range exact exchange

_OMEGA: real = 4.75000000E-001

  Range separation parameter

## HYB_GGA_XC_LC_VV10

Vydrov and Van Voorhis

SCALE: real = 1.00000000E+000

  Scales this functional

_ALPHA: real = 1.00000000E+000

  Fraction of Hartree-Fock exchange

_B: real = 6.30000000E+000

  VV10 b parameter

_BETA: real = -1.00000000E+000

  Fraction of short-range exact exchange

_C: real = 8.90000000E-003

  VV10 C parameter

_OMEGA: real = 4.50000000E-001

  Range separation constant

## HYB_GGA_XC_LC_WPBE

Long-range corrected PBE (LC-wPBE) by Vydrov and Scuseria

SCALE: real = 1.00000000E+000

  Scales this functional

_ALPHA: real = 1.00000000E+000

  Fraction of Hartree-Fock exchange

_BETA: real = -1.00000000E+000

  Fraction of short-range exact exchange

_OMEGA: real = 4.00000000E-001

  Range separation constant

## HYB_GGA_XC_LC_WPBE08_WHS

Long-range corrected PBE (LC-wPBE) by Weintraub, Henderson and Scuseria

SCALE: real = 1.00000000E+000

  Scales this functional

_ALPHA: real = 1.00000000E+000

  Fraction of Hartree-Fock exchange

_BETA: real = -1.00000000E+000

  Fraction of short-range exact exchange

_OMEGA: real = 4.50000000E-001

  Range separation constant

## HYB_GGA_XC_LC_WPBEH_WHS

Long-range corrected short-range hybrid PBE (LC-wPBE) by Weintraub, Henderson and Scuseria

SCALE: real = 1.00000000E+000

  Scales this functional

_ALPHA: real = 1.00000000E+000

  Fraction of Hartree-Fock exchange

_BETA: real = -7.50000000E-001

  Fraction of short-range exact exchange

_OMEGA: real = 4.00000000E-001

  Range separation constant

## HYB_GGA_XC_LC_WPBESOL_WHS

Long-range corrected PBE (LC-wPBE) by Weintraub, Henderson and Scuseria

SCALE: real = 1.00000000E+000

  Scales this functional

_ALPHA: real = 1.00000000E+000

  Fraction of Hartree-Fock exchange

_BETA: real = -1.00000000E+000

  Fraction of short-range exact exchange

_OMEGA: real = 6.00000000E-001

  Range separation constant

## HYB_GGA_XC_LC_WPBE_WHS

Long-range corrected PBE (LC-wPBE) by Weintraub, Henderson and Scuseria

SCALE: real = 1.00000000E+000

  Scales this functional

_ALPHA: real = 1.00000000E+000

  Fraction of Hartree-Fock exchange

_BETA: real = -1.00000000E+000

  Fraction of short-range exact exchange

_OMEGA: real = 4.00000000E-001

  Range separation constant

## HYB_GGA_XC_LRC_WPBE

Long-range corrected PBE (LRC-wPBE) by Rohrdanz, Martins and Herbert

SCALE: real = 1.00000000E+000

  Scales this functional

_ALPHA: real = 1.00000000E+000

  Fraction of Hartree-Fock exchange

_BETA: real = -1.00000000E+000

  Fraction of short-range exact exchange

_OMEGA: real = 3.00000000E-001

  Range separation constant

## HYB_GGA_XC_LRC_WPBEH

Long-range corrected short-range hybrid PBE (LRC-wPBEh) by Rohrdanz, Martins and Herbert

SCALE: real = 1.00000000E+000

  Scales this functional

_ALPHA: real = 1.00000000E+000

  Fraction of Hartree-Fock exchange

_BETA: real = -8.00000000E-001

  Fraction of short-range exact exchange

_OMEGA: real = 2.00000000E-001

  Range separation constant

## HYB_GGA_XC_MB3LYP_RC04

B3LYP with RC04 LDA

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = 2.00000000E-001

  Fraction of exact exchange

_AC: real = 8.10000000E-001

  Fraction of GGA correlation correction

_AX: real = 7.20000000E-001

  Fraction of GGA exchange correction

_D: real = 5.70000000E-001

  Correction factor for RC04 part

## HYB_GGA_XC_MCAM_B3LYP

Modified CAM-B3LYP by Day, Nguyen and Pachter

SCALE: real = 1.00000000E+000

  Scales this functional

_AC: real = 8.10000000E-001

  Fraction of LYP correlation

_ALPHA: real = 3.80000000E-001

  Fraction of Hartree-Fock exchange

_BETA: real = -1.90000000E-001

  Fraction of short-range exact exchange

_OMEGA: real = 3.30000000E-001

  Range separation parameter

## HYB_GGA_XC_MPW1K

mPW1K

SCALE: real = 1.00000000E+000

  Scales this functional

_CX: real = 4.28000000E-001

  Fraction of exact exchange

## HYB_GGA_XC_MPW1LYP

mPW1LYP

SCALE: real = 1.00000000E+000

  Scales this functional

_CX: real = 2.50000000E-001

  Fraction of exact exchange

## HYB_GGA_XC_MPW1PBE

mPW1PBE

SCALE: real = 1.00000000E+000

  Scales this functional

_CX: real = 2.50000000E-001

  Fraction of exact exchange

## HYB_GGA_XC_MPW1PW

mPW1PW

SCALE: real = 1.00000000E+000

  Scales this functional

_CX: real = 2.50000000E-001

  Fraction of exact exchange

## HYB_GGA_XC_MPW3LYP

MPW3LYP

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = 2.18000000E-001

  Fraction of exact exchange

_AC: real = 8.71000000E-001

  Fraction of GGA correlation correction

_AX: real = 7.09000000E-001

  Fraction of GGA exchange correction

## HYB_GGA_XC_MPW3PW

MPW3PW of Adamo & Barone

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = 2.00000000E-001

  Fraction of exact exchange

_AC: real = 8.10000000E-001

  Fraction of GGA correlation correction

_AX: real = 7.20000000E-001

  Fraction of GGA exchange correction

## HYB_GGA_XC_MPWLYP1M

MPW with 1 par. for metals/LYP

SCALE: real = 1.00000000E+000

  Scales this functional

_CX: real = 5.00000000E-002

  Fraction of exact exchange

## HYB_GGA_XC_O3LYP

O3LYP

SCALE: real = 1.00000000E+000

  Scales this functional

_A: real = 1.16100000E-001

  fraction of HF exchange

_B: real = 9.26200000E-001

  fraction of LDA exchage

_C: real = 8.13300000E-001

  fraction of OPTX gradient correction

_CLYP: real = 8.10000000E-001

  fraction of LYP correlation

## HYB_GGA_XC_PBE0_13

PBE0-1/3

SCALE: real = 1.00000000E+000

  Scales this functional

_BETA: real = 3.33333333E-001

  Mixing parameter

## HYB_GGA_XC_PBE38

PBE38: PBE0 with 3/8 = 37.5% exact exchange

SCALE: real = 1.00000000E+000

  Scales this functional

_BETA: real = 3.75000000E-001

  Mixing parameter

## HYB_GGA_XC_PBE50

PBE50

SCALE: real = 1.00000000E+000

  Scales this functional

_BETA: real = 5.00000000E-001

  Mixing parameter

## HYB_GGA_XC_PBEB0

PBEbeta0

SCALE: real = 1.00000000E+000

  Scales this functional

_BETA: real = 2.50000000E-001

  Mixing parameter

## HYB_GGA_XC_PBEH

PBEH (PBE0)

SCALE: real = 1.00000000E+000

  Scales this functional

_BETA: real = 2.50000000E-001

  Mixing parameter

## HYB_GGA_XC_PBE_2X

PBE-2X: PBE0 with 56% exact exchange

SCALE: real = 1.00000000E+000

  Scales this functional

_BETA: real = 5.60000000E-001

  Mixing parameter

## HYB_GGA_XC_PBE_MOL0

PBEmol0

SCALE: real = 1.00000000E+000

  Scales this functional

_BETA: real = 2.50000000E-001

  Mixing parameter

## HYB_GGA_XC_PBE_MOLB0

PBEmolbeta0

SCALE: real = 1.00000000E+000

  Scales this functional

_BETA: real = 2.50000000E-001

  Mixing parameter

## HYB_GGA_XC_PBE_SOL0

PBEsol0

SCALE: real = 1.00000000E+000

  Scales this functional

_BETA: real = 2.50000000E-001

  Mixing parameter

## HYB_GGA_XC_QTP17

Global hybrid for vertical ionization potentials

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = 6.20000000E-001

  Fraction of exact exchange

_AC: real = 8.00000000E-001

  Fraction of GGA correlation correction

## HYB_GGA_XC_RCAM_B3LYP

Similar to CAM-B3LYP, but trying to reduce the many-electron self-interaction

SCALE: real = 1.00000000E+000

  Scales this functional

_AB88: real = 9.52380000E-001

  Fraction of B88 exchange

_ALPHA: real = 1.13331000E+000

  Fraction of Hartree-Fock exchange

_BETA: real = -9.49790000E-001

  Fraction of short-range exact exchange

_OMEGA: real = 3.30000000E-001

  Range separation parameter

## HYB_GGA_XC_REVB3LYP

Revised B3LYP

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = 2.00000000E-001

  Fraction of exact exchange

_AC: real = 8.40000000E-001

  Fraction of GGA correlation correction

_AX: real = 6.70000000E-001

  Fraction of GGA exchange correction

## HYB_GGA_XC_SB98_1A

SB98 (1a)

SCALE: real = 1.00000000E+000

  Scales this functional

_COS0: real = 9.75483000E-001

  u^0 coefficient for opposite-spin correlation

_COS1: real = 3.98379000E-001

  u^1 coefficient for opposite-spin correlation

_COS2: real = -3.73540000E+000

  u^2 coefficient for opposite-spin correlation

_COS3: real = 0.00000000E+000

  u^3 coefficient for opposite-spin correlation

_COS4: real = 0.00000000E+000

  u^4 coefficient for opposite-spin correlation

_CSS0: real = -8.17637000E-001

  u^0 coefficient for same-spin correlation

_CSS1: real = -5.46760000E-002

  u^1 coefficient for same-spin correlation

_CSS2: real = 5.92163000E-001

  u^2 coefficient for same-spin correlation

_CSS3: real = 0.00000000E+000

  u^3 coefficient for same-spin correlation

_CSS4: real = 0.00000000E+000

  u^4 coefficient for same-spin correlation

_CX0: real = 8.45975000E-001

  u^0 coefficient for exchange

_CX1: real = 2.28183000E-001

  u^1 coefficient for exchange

_CX2: real = 7.49949000E-001

  u^2 coefficient for exchange

_CX3: real = 0.00000000E+000

  u^3 coefficient for exchange

_CX4: real = 0.00000000E+000

  u^4 coefficient for exchange

_CXX: real = 2.29015000E-001

  coefficient for exact exchange

## HYB_GGA_XC_SB98_1B

SB98 (1b)

SCALE: real = 1.00000000E+000

  Scales this functional

_COS0: real = 9.77621000E-001

  u^0 coefficient for opposite-spin correlation

_COS1: real = 9.31199000E-001

  u^1 coefficient for opposite-spin correlation

_COS2: real = -4.76973000E+000

  u^2 coefficient for opposite-spin correlation

_COS3: real = 0.00000000E+000

  u^3 coefficient for opposite-spin correlation

_COS4: real = 0.00000000E+000

  u^4 coefficient for opposite-spin correlation

_CSS0: real = 1.44946000E+000

  u^0 coefficient for same-spin correlation

_CSS1: real = -2.37073000E+000

  u^1 coefficient for same-spin correlation

_CSS2: real = 2.13564000E+000

  u^2 coefficient for same-spin correlation

_CSS3: real = 0.00000000E+000

  u^3 coefficient for same-spin correlation

_CSS4: real = 0.00000000E+000

  u^4 coefficient for same-spin correlation

_CX0: real = 8.00103000E-001

  u^0 coefficient for exchange

_CX1: real = -8.41920000E-002

  u^1 coefficient for exchange

_CX2: real = 1.47742000E+000

  u^2 coefficient for exchange

_CX3: real = 0.00000000E+000

  u^3 coefficient for exchange

_CX4: real = 0.00000000E+000

  u^4 coefficient for exchange

_CXX: real = 1.99352000E-001

  coefficient for exact exchange

## HYB_GGA_XC_SB98_1C

SB98 (1c)

SCALE: real = 1.00000000E+000

  Scales this functional

_COS0: real = 9.39269000E-001

  u^0 coefficient for opposite-spin correlation

_COS1: real = 8.98121000E-001

  u^1 coefficient for opposite-spin correlation

_COS2: real = -4.91276000E+000

  u^2 coefficient for opposite-spin correlation

_COS3: real = 0.00000000E+000

  u^3 coefficient for opposite-spin correlation

_COS4: real = 0.00000000E+000

  u^4 coefficient for opposite-spin correlation

_CSS0: real = 2.62077000E-001

  u^0 coefficient for same-spin correlation

_CSS1: real = 2.12576000E+000

  u^1 coefficient for same-spin correlation

_CSS2: real = -2.30465000E+000

  u^2 coefficient for same-spin correlation

_CSS3: real = 0.00000000E+000

  u^3 coefficient for same-spin correlation

_CSS4: real = 0.00000000E+000

  u^4 coefficient for same-spin correlation

_CX0: real = 8.10936000E-001

  u^0 coefficient for exchange

_CX1: real = 4.96090000E-001

  u^1 coefficient for exchange

_CX2: real = 7.72385000E-001

  u^2 coefficient for exchange

_CX3: real = 0.00000000E+000

  u^3 coefficient for exchange

_CX4: real = 0.00000000E+000

  u^4 coefficient for exchange

_CXX: real = 1.92416000E-001

  coefficient for exact exchange

## HYB_GGA_XC_SB98_2A

SB98 (2a)

SCALE: real = 1.00000000E+000

  Scales this functional

_COS0: real = 9.64641000E-001

  u^0 coefficient for opposite-spin correlation

_COS1: real = 5.05270000E-002

  u^1 coefficient for opposite-spin correlation

_COS2: real = -3.01966000E+000

  u^2 coefficient for opposite-spin correlation

_COS3: real = 0.00000000E+000

  u^3 coefficient for opposite-spin correlation

_COS4: real = 0.00000000E+000

  u^4 coefficient for opposite-spin correlation

_CSS0: real = 1.26686000E+000

  u^0 coefficient for same-spin correlation

_CSS1: real = 1.67146000E+000

  u^1 coefficient for same-spin correlation

_CSS2: real = -1.22565000E+000

  u^2 coefficient for same-spin correlation

_CSS3: real = 0.00000000E+000

  u^3 coefficient for same-spin correlation

_CSS4: real = 0.00000000E+000

  u^4 coefficient for same-spin correlation

_CX0: real = 7.49200000E-001

  u^0 coefficient for exchange

_CX1: real = 4.02322000E-001

  u^1 coefficient for exchange

_CX2: real = 6.20779000E-001

  u^2 coefficient for exchange

_CX3: real = 0.00000000E+000

  u^3 coefficient for exchange

_CX4: real = 0.00000000E+000

  u^4 coefficient for exchange

_CXX: real = 2.32055000E-001

  coefficient for exact exchange

## HYB_GGA_XC_SB98_2B

SB98 (2b)

SCALE: real = 1.00000000E+000

  Scales this functional

_COS0: real = 9.65362000E-001

  u^0 coefficient for opposite-spin correlation

_COS1: real = 8.63300000E-001

  u^1 coefficient for opposite-spin correlation

_COS2: real = -4.61778000E+000

  u^2 coefficient for opposite-spin correlation

_COS3: real = 0.00000000E+000

  u^3 coefficient for opposite-spin correlation

_COS4: real = 0.00000000E+000

  u^4 coefficient for opposite-spin correlation

_CSS0: real = 1.70473000E-001

  u^0 coefficient for same-spin correlation

_CSS1: real = 1.24051000E+000

  u^1 coefficient for same-spin correlation

_CSS2: real = -8.62711000E-001

  u^2 coefficient for same-spin correlation

_CSS3: real = 0.00000000E+000

  u^3 coefficient for same-spin correlation

_CSS4: real = 0.00000000E+000

  u^4 coefficient for same-spin correlation

_CX0: real = 7.70587000E-001

  u^0 coefficient for exchange

_CX1: real = 1.80767000E-001

  u^1 coefficient for exchange

_CX2: real = 9.55246000E-001

  u^2 coefficient for exchange

_CX3: real = 0.00000000E+000

  u^3 coefficient for exchange

_CX4: real = 0.00000000E+000

  u^4 coefficient for exchange

_CXX: real = 2.37978000E-001

  coefficient for exact exchange

## HYB_GGA_XC_SB98_2C

SB98 (2c)

SCALE: real = 1.00000000E+000

  Scales this functional

_COS0: real = 9.34715000E-001

  u^0 coefficient for opposite-spin correlation

_COS1: real = 1.14105000E+000

  u^1 coefficient for opposite-spin correlation

_COS2: real = -5.33398000E+000

  u^2 coefficient for opposite-spin correlation

_COS3: real = 0.00000000E+000

  u^3 coefficient for opposite-spin correlation

_COS4: real = 0.00000000E+000

  u^4 coefficient for opposite-spin correlation

_CSS0: real = -1.20163000E-001

  u^0 coefficient for same-spin correlation

_CSS1: real = 2.82332000E+000

  u^1 coefficient for same-spin correlation

_CSS2: real = -2.59412000E+000

  u^2 coefficient for same-spin correlation

_CSS3: real = 0.00000000E+000

  u^3 coefficient for same-spin correlation

_CSS4: real = 0.00000000E+000

  u^4 coefficient for same-spin correlation

_CX0: real = 7.90194000E-001

  u^0 coefficient for exchange

_CX1: real = 4.00271000E-001

  u^1 coefficient for exchange

_CX2: real = 8.32857000E-001

  u^2 coefficient for exchange

_CX3: real = 0.00000000E+000

  u^3 coefficient for exchange

_CX4: real = 0.00000000E+000

  u^4 coefficient for exchange

_CXX: real = 2.19847000E-001

  coefficient for exact exchange

## HYB_GGA_XC_TUNED_CAM_B3LYP

CAM version of B3LYP, tuned for excitations and properties

SCALE: real = 1.00000000E+000

  Scales this functional

_AC: real = 8.10000000E-001

  Fraction of LYP correlation

_ALPHA: real = 1.00000000E+000

  Fraction of Hartree-Fock exchange

_BETA: real = -9.20100000E-001

  Fraction of short-range exact exchange

_OMEGA: real = 1.50000000E-001

  Range separation parameter

## HYB_GGA_XC_WB97

wB97 range-separated functional

SCALE: real = 1.00000000E+000

  Scales this functional

_ALPHA: real = 1.00000000E+000

  fraction of HF exchange

_BETA: real = -1.00000000E+000

  fraction of short-range exchange

_COS0: real = 1.00000000E+000

  u^0 coefficient for opposite-spin correlation

_COS1: real = 3.99051000E+000

  u^1 coefficient for opposite-spin correlation

_COS2: real = -1.70066000E+001

  u^2 coefficient for opposite-spin correlation

_COS3: real = 1.07292000E+000

  u^3 coefficient for opposite-spin correlation

_COS4: real = 8.88211000E+000

  u^4 coefficient for opposite-spin correlation

_CSS0: real = 1.00000000E+000

  u^0 coefficient for same-spin correlation

_CSS1: real = -2.55352000E+000

  u^1 coefficient for same-spin correlation

_CSS2: real = 1.18926000E+001

  u^2 coefficient for same-spin correlation

_CSS3: real = -2.69452000E+001

  u^3 coefficient for same-spin correlation

_CSS4: real = 1.70927000E+001

  u^4 coefficient for same-spin correlation

_CX0: real = 1.00000000E+000

  u^0 coefficient for exchange

_CX1: real = 1.13116000E+000

  u^1 coefficient for exchange

_CX2: real = -2.74915000E+000

  u^2 coefficient for exchange

_CX3: real = 1.20900000E+001

  u^3 coefficient for exchange

_CX4: real = -5.71642000E+000

  u^4 coefficient for exchange

_OMEGA: real = 4.00000000E-001

  range-separation constant

## HYB_GGA_XC_WB97X

wB97X range-separated functional

SCALE: real = 1.00000000E+000

  Scales this functional

_ALPHA: real = 1.00000000E+000

  fraction of HF exchange

_BETA: real = -8.42294000E-001

  fraction of short-range exchange

_COS0: real = 1.00000000E+000

  u^0 coefficient for opposite-spin correlation

_COS1: real = 2.37031000E+000

  u^1 coefficient for opposite-spin correlation

_COS2: real = -1.13995000E+001

  u^2 coefficient for opposite-spin correlation

_COS3: real = 6.58405000E+000

  u^3 coefficient for opposite-spin correlation

_COS4: real = -3.78132000E+000

  u^4 coefficient for opposite-spin correlation

_CSS0: real = 1.00000000E+000

  u^0 coefficient for same-spin correlation

_CSS1: real = -4.33879000E+000

  u^1 coefficient for same-spin correlation

_CSS2: real = 1.82308000E+001

  u^2 coefficient for same-spin correlation

_CSS3: real = -3.17430000E+001

  u^3 coefficient for same-spin correlation

_CSS4: real = 1.72901000E+001

  u^4 coefficient for same-spin correlation

_CX0: real = 8.42294000E-001

  u^0 coefficient for exchange

_CX1: real = 7.26479000E-001

  u^1 coefficient for exchange

_CX2: real = 1.04760000E+000

  u^2 coefficient for exchange

_CX3: real = -5.70635000E+000

  u^3 coefficient for exchange

_CX4: real = 1.32794000E+001

  u^4 coefficient for exchange

_OMEGA: real = 3.00000000E-001

  range-separation constant

## HYB_GGA_XC_WB97X_D

wB97X-D range-separated functional

SCALE: real = 1.00000000E+000

  Scales this functional

_ALPHA: real = 1.00000000E+000

  fraction of HF exchange

_BETA: real = -7.77964000E-001

  fraction of short-range exchange

_COS0: real = 1.00000000E+000

  u^0 coefficient for opposite-spin correlation

_COS1: real = 1.79413000E+000

  u^1 coefficient for opposite-spin correlation

_COS2: real = -1.20477000E+001

  u^2 coefficient for opposite-spin correlation

_COS3: real = 1.40847000E+001

  u^3 coefficient for opposite-spin correlation

_COS4: real = -8.50809000E+000

  u^4 coefficient for opposite-spin correlation

_CSS0: real = 1.00000000E+000

  u^0 coefficient for same-spin correlation

_CSS1: real = -6.90539000E+000

  u^1 coefficient for same-spin correlation

_CSS2: real = 3.13343000E+001

  u^2 coefficient for same-spin correlation

_CSS3: real = -5.10533000E+001

  u^3 coefficient for same-spin correlation

_CSS4: real = 2.64423000E+001

  u^4 coefficient for same-spin correlation

_CX0: real = 7.77964000E-001

  u^0 coefficient for exchange

_CX1: real = 6.61160000E-001

  u^1 coefficient for exchange

_CX2: real = 5.74541000E-001

  u^2 coefficient for exchange

_CX3: real = -5.25671000E+000

  u^3 coefficient for exchange

_CX4: real = 1.16386000E+001

  u^4 coefficient for exchange

_OMEGA: real = 2.00000000E-001

  range-separation constant

## HYB_GGA_XC_WB97X_D3

wB97X-D3 range-separated functional

SCALE: real = 1.00000000E+000

  Scales this functional

_ALPHA: real = 1.00000000E+000

  fraction of HF exchange

_BETA: real = -8.04272000E-001

  fraction of short-range exchange

_COS0: real = 1.00000000E+000

  u^0 coefficient for opposite-spin correlation

_COS1: real = 2.43326600E+000

  u^1 coefficient for opposite-spin correlation

_COS2: real = -1.54460080E+001

  u^2 coefficient for opposite-spin correlation

_COS3: real = 1.76443900E+001

  u^3 coefficient for opposite-spin correlation

_COS4: real = -8.87949400E+000

  u^4 coefficient for opposite-spin correlation

_CSS0: real = 1.00000000E+000

  u^0 coefficient for same-spin correlation

_CSS1: real = -4.86890200E+000

  u^1 coefficient for same-spin correlation

_CSS2: real = 2.12957260E+001

  u^2 coefficient for same-spin correlation

_CSS3: real = -3.60208660E+001

  u^3 coefficient for same-spin correlation

_CSS4: real = 1.91770180E+001

  u^4 coefficient for same-spin correlation

_CX0: real = 8.04272000E-001

  u^0 coefficient for exchange

_CX1: real = 6.98900000E-001

  u^1 coefficient for exchange

_CX2: real = 5.08940000E-001

  u^2 coefficient for exchange

_CX3: real = -3.74490300E+000

  u^3 coefficient for exchange

_CX4: real = 1.00607900E+001

  u^4 coefficient for exchange

_OMEGA: real = 2.50000000E-001

  range-separation constant

## HYB_GGA_XC_WB97X_V

wB97X-V range-separated functional

SCALE: real = 1.00000000E+000

  Scales this functional

_ALPHA: real = 1.00000000E+000

  fraction of HF exchange

_BETA: real = -8.33000000E-001

  fraction of short-range exchange

_COS0: real = 1.21900000E+000

  u^0 coefficient for opposite-spin correlation

_COS1: real = -1.85000000E+000

  u^1 coefficient for opposite-spin correlation

_COS2: real = 0.00000000E+000

  u^2 coefficient for opposite-spin correlation

_COS3: real = 0.00000000E+000

  u^3 coefficient for opposite-spin correlation

_COS4: real = 0.00000000E+000

  u^4 coefficient for opposite-spin correlation

_CSS0: real = 5.56000000E-001

  u^0 coefficient for same-spin correlation

_CSS1: real = -2.57000000E-001

  u^1 coefficient for same-spin correlation

_CSS2: real = 0.00000000E+000

  u^2 coefficient for same-spin correlation

_CSS3: real = 0.00000000E+000

  u^3 coefficient for same-spin correlation

_CSS4: real = 0.00000000E+000

  u^4 coefficient for same-spin correlation

_CX0: real = 8.33000000E-001

  u^0 coefficient for exchange

_CX1: real = 6.03000000E-001

  u^1 coefficient for exchange

_CX2: real = 1.19400000E+000

  u^2 coefficient for exchange

_CX3: real = 0.00000000E+000

  u^3 coefficient for exchange

_CX4: real = 0.00000000E+000

  u^4 coefficient for exchange

_OMEGA: real = 3.00000000E-001

  range-separation constant

## HYB_GGA_XC_WC04

hybrid fitted to carbon NMR shifts

SCALE: real = 1.00000000E+000

  Scales this functional

## HYB_GGA_XC_WHPBE0

Long-range corrected short-range hybrid PBE (whPBE0) by Shao et al

SCALE: real = 1.00000000E+000

  Scales this functional

_ALPHA: real = 5.00000000E-001

  Fraction of Hartree-Fock exchange

_BETA: real = -2.50000000E-001

  Fraction of short-range exact exchange

_OMEGA: real = 2.00000000E-001

  Range separation constant

## HYB_GGA_XC_WP04

hybrid fitted to proton NMR shifts

SCALE: real = 1.00000000E+000

  Scales this functional

## HYB_GGA_XC_X3LYP

X3LYP

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = 2.18000000E-001

  fraction of HF exchange

_AC: real = 8.71000000E-001

  fraction of VWN correction

_AX: real = 7.09000000E-001

  fraction of XLYP gradient correction

_AX1: real = 7.65000000E-001

  weight of B88 enhancement in XLYP exchange

_AX2: real = 2.35000000E-001

  weight of PW91 enhancement in XLYP exchange

## HYB_GGA_X_CAM_S12G

Swart 2012 range-separated hybrid GGA exchange

SCALE: real = 1.00000000E+000

  Scales this functional

_A: real = 1.03323556E+000

  A parameter

_ALPHA: real = 3.44850460E-001

  fraction of HF exchange

_B: real = 7.23764440E-001

  B parameter

_BETA: real = -3.44850460E-001

  fraction of SR exchange

_C: real = 4.17251000E-003

  C parameter

_D: real = 1.15216000E-003

  D parameter

_E: real = 7.06184000E-003

  E parameter

_OMEGA: real = 1.52420731E+000

  range-separation parameter

## HYB_GGA_X_CAM_S12H

Swart 2012 range-separated hybrid GGA exchange

SCALE: real = 1.00000000E+000

  Scales this functional

_A: real = 1.02149642E+000

  A parameter

_ALPHA: real = 3.58978450E-001

  fraction of HF exchange

_B: real = 7.35503580E-001

  B parameter

_BETA: real = -1.08978450E-001

  fraction of SR exchange

_C: real = 8.25905000E-003

  C parameter

_D: real = 2.35804000E-003

  D parameter

_E: real = 6.54977000E-003

  E parameter

_OMEGA: real = 4.85168910E-001

  range-separation parameter

## HYB_GGA_X_N12_SX

Minnesota N12-SX exchange functional

SCALE: real = 1.00000000E+000

  Scales this functional

_BETA: real = 2.50000000E-001

  Fraction of short-range exact exchange

_CC00: real = 6.81116000E-001

  _CC00

_CC01: real = 1.88858000E+000

  _CC01

_CC02: real = 1.78590000E+000

  _CC02

_CC03: real = 8.79456000E-001

  _CC03

_CC10: real = -8.12270000E-002

  _CC10

_CC11: real = -1.08723000E+000

  _CC11

_CC12: real = -4.18682000E+000

  _CC12

_CC13: real = -3.00000000E+001

  _CC13

_CC20: real = 5.36236000E-001

  _CC20

_CC21: real = -5.45678000E+000

  _CC21

_CC22: real = 3.00000000E+001

  _CC22

_CC23: real = 5.51105000E+001

  _CC23

_CC30: real = -7.09913000E-001

  _CC30

_CC31: real = 1.30001000E+001

  _CC31

_CC32: real = -7.24877000E+001

  _CC32

_CC33: real = 2.98363000E+001

  _CC33

_OMEGA: real = 1.10000000E-001

  Range separation parameter

## HYB_GGA_X_S12H

Swart 2012 hybrid exchange

SCALE: real = 1.00000000E+000

  Scales this functional

_A: real = 1.02543951E+000

  A parameter

_ALPHA: real = 2.50000000E-001

  Fraction of exact exchange

_B: real = 7.31560490E-001

  B parameter

_C: real = 7.61554000E-003

  C parameter

_D: real = 2.11063000E-003

  D parameter

_E: real = 6.04672000E-003

  E parameter

## HYB_GGA_X_SOGGA11_X

Hybrid based on SOGGA11 form

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = 2.99250000E-001

  a0

_A1: real = 3.21638000E+000

  a1

_A2: real = -3.55605000E+000

  a2

_A3: real = 7.65852000E+000

  a3

_A4: real = -1.12830000E+001

  a4

_A5: real = 5.25813000E+000

  a5

_B0: real = 2.99250000E-001

  b0

_B1: real = -2.88595000E+000

  b1

_B2: real = 3.23617000E+000

  b2

_B3: real = -2.45393000E+000

  b3

_B4: real = -3.75495000E+000

  b4

_B5: real = 3.96613000E+000

  b5

_CX: real = 4.01500000E-001

  Fraction of exact exchange

_KAPPA: real = 5.52000000E-001

  kappa

_MU: real = 1.23456790E-001

  mu

## HYB_LDA_XC_BN05

Baer and Neuhauser, gamma=1

SCALE: real = 1.00000000E+000

  Scales this functional

_OMEGA: real = 1.00000000E+000

  Range separation parameter

## HYB_LDA_XC_CAM_LDA0

CAM version of LDA0

SCALE: real = 1.00000000E+000

  Scales this functional

## HYB_LDA_XC_LDA0

LDA hybrid exchange (LDA0)

SCALE: real = 1.00000000E+000

  Scales this functional

## HYB_MGGA_XC_B0KCIS

Hybrid based on KCIS

SCALE: real = 1.00000000E+000

  Scales this functional

## HYB_MGGA_XC_B86B95

Mixture of B86 with BC95

SCALE: real = 1.00000000E+000

  Scales this functional

## HYB_MGGA_XC_B88B95

Mixture of B88 with BC95 (B1B95)

SCALE: real = 1.00000000E+000

  Scales this functional

## HYB_MGGA_XC_B94_HYB

Becke 1994 hybrid meta-GGA

SCALE: real = 1.00000000E+000

  Scales this functional

_CAB: real = 6.60000000E-001

  cab

_CSS: real = 8.80000000E-001

  css

_CX: real = 1.54000000E-001

  cx

_GAMMA: real = 1.00000000E+000

  gamma

## HYB_MGGA_XC_B98

Becke 98

SCALE: real = 1.00000000E+000

  Scales this functional

## HYB_MGGA_XC_BB1K

Mixture of B88 with BC95 from Zhao and Truhlar

SCALE: real = 1.00000000E+000

  Scales this functional

## HYB_MGGA_XC_EDMGGAH

EDMGGA hybrid

SCALE: real = 1.00000000E+000

  Scales this functional

## HYB_MGGA_XC_LC_TMLYP

Long-range corrected TM-LYP by Jana et al

SCALE: real = 1.00000000E+000

  Scales this functional

_OMEGA: real = 2.80000000E-001

  Range separation parameter

## HYB_MGGA_XC_MPW1B95

Mixture of mPW91 with BC95 from Zhao and Truhlar

SCALE: real = 1.00000000E+000

  Scales this functional

## HYB_MGGA_XC_MPW1KCIS

MPW1KCIS for barrier heights

SCALE: real = 1.00000000E+000

  Scales this functional

## HYB_MGGA_XC_MPWB1K

Mixture of mPW91 with BC95 for kinetics

SCALE: real = 1.00000000E+000

  Scales this functional

## HYB_MGGA_XC_MPWKCIS1K

MPWKCIS1K for barrier heights

SCALE: real = 1.00000000E+000

  Scales this functional

## HYB_MGGA_XC_PBE1KCIS

PBE1KCIS for binding energies

SCALE: real = 1.00000000E+000

  Scales this functional

## HYB_MGGA_XC_PW6B95

Mixture of PW91 with BC95 from Zhao and Truhlar

SCALE: real = 1.00000000E+000

  Scales this functional

## HYB_MGGA_XC_PW86B95

Mixture of PW86 with BC95

SCALE: real = 1.00000000E+000

  Scales this functional

## HYB_MGGA_XC_PWB6K

Mixture of PW91 with BC95 from Zhao and Truhlar for kinetics

SCALE: real = 1.00000000E+000

  Scales this functional

## HYB_MGGA_XC_REVTPSSH

revTPSSh

SCALE: real = 1.00000000E+000

  Scales this functional

## HYB_MGGA_XC_TPSS0

TPSS0 with 25% exact exchange

SCALE: real = 1.00000000E+000

  Scales this functional

## HYB_MGGA_XC_TPSS1KCIS

TPSS1KCIS for thermochemistry and kinetics

SCALE: real = 1.00000000E+000

  Scales this functional

## HYB_MGGA_XC_TPSSH

TPSSh

SCALE: real = 1.00000000E+000

  Scales this functional

## HYB_MGGA_XC_WB97M_V

wB97M-V exchange-correlation functional

SCALE: real = 1.00000000E+000

  Scales this functional

## HYB_MGGA_XC_X1B95

Mixture of X with BC95

SCALE: real = 1.00000000E+000

  Scales this functional

## HYB_MGGA_XC_XB1K

Mixture of X with BC95 for kinetics

SCALE: real = 1.00000000E+000

  Scales this functional

## HYB_MGGA_X_BMK

Boese-Martin for kinetics

SCALE: real = 1.00000000E+000

  Scales this functional

_AX: real = 4.20000000E-001

  Fraction of exact exchange

_CXL0: real = 4.74302000E-001

  Local exchange, u^0 coefficient

_CXL1: real = 2.77701000E+000

  Local exchange, u^1 coefficient

_CXL2: real = -1.14230000E+001

  Local exchange, u^2 coefficient

_CXL3: real = 1.17167000E+001

  Local exchange, u^3 coefficient

_CXNL0: real = -1.92212000E-001

  Non-local exchange, u^0 coefficient

_CXNL1: real = 4.73936000E+000

  Non-local exchange, u^1 coefficient

_CXNL2: real = -2.66188000E+001

  Non-local exchange, u^2 coefficient

_CXNL3: real = 2.24891000E+001

  Non-local exchange, u^3 coefficient

## HYB_MGGA_X_DLDF

Dispersionless Density Functional

SCALE: real = 1.00000000E+000

  Scales this functional

## HYB_MGGA_X_JS18

Jana and Samal 2018, screened range-separated TM exchange

SCALE: real = 1.00000000E+000

  Scales this functional

_A: real = 1.00000000E-001

  Fraction of short-range Hartree-Fock exchange

_OMEGA: real = 3.30000000E-001

  Range separation parameter

## HYB_MGGA_X_M05

Minnesota M05 hybrid exchange functional

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = 1.00000000E+000

  a0 parameter

_A1: real = 8.15100000E-002

  a1 parameter

_A10: real = 3.64802000E+000

  a10 parameter

_A11: real = 3.40224800E+001

  a11 parameter

_A2: real = -4.39560000E-001

  a2 parameter

_A3: real = -3.22422000E+000

  a3 parameter

_A4: real = 2.01819000E+000

  a4 parameter

_A5: real = 8.79431000E+000

  a5 parameter

_A6: real = -2.95000000E-003

  a6 parameter

_A7: real = 9.82029000E+000

  a7 parameter

_A8: real = -4.82351000E+000

  a8 parameter

_A9: real = -4.81757400E+001

  a9 parameter

_CSI_HF: real = 7.20000000E-001

  overall scaling for DFT part

_CX: real = 2.80000000E-001

  fraction of exact exchange

## HYB_MGGA_X_M05_2X

Minnesota M05-2X hybrid exchange functional

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = 1.00000000E+000

  a0 parameter

_A1: real = -5.68330000E-001

  a1 parameter

_A10: real = -1.32220500E+001

  a10 parameter

_A11: real = 1.52369400E+001

  a11 parameter

_A2: real = -1.30057000E+000

  a2 parameter

_A3: real = 5.50070000E+000

  a3 parameter

_A4: real = 9.06402000E+000

  a4 parameter

_A5: real = -3.22107500E+001

  a5 parameter

_A6: real = -2.37329800E+001

  a6 parameter

_A7: real = 7.02299600E+001

  a7 parameter

_A8: real = 2.98861400E+001

  a8 parameter

_A9: real = -6.02577800E+001

  a9 parameter

_CSI_HF: real = 4.40000000E-001

  overall scaling for DFT part

_CX: real = 5.60000000E-001

  fraction of exact exchange

## HYB_MGGA_X_M06

Minnesota M06 hybrid exchange functional

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = 5.87794300E-001

  _a0 parameter

_A1: real = -1.37177600E-001

  _a1 parameter

_A10: real = 2.04374700E+001

  _a10 parameter

_A11: real = 1.25650400E+001

  _a11 parameter

_A2: real = 2.68236700E-001

  _a2 parameter

_A3: real = -2.51589800E+000

  _a3 parameter

_A4: real = -2.97889200E+000

  _a4 parameter

_A5: real = 8.71067900E+000

  _a5 parameter

_A6: real = 1.68819500E+001

  _a6 parameter

_A7: real = -4.48972400E+000

  _a7 parameter

_A8: real = -3.29998300E+001

  _a8 parameter

_A9: real = -1.44905000E+001

  _a9 parameter

_D0: real = 1.42205700E-001

  _d0 parameter

_D1: real = 7.37031900E-004

  _d1 parameter

_D2: real = -1.60137300E-002

  _d2 parameter

_D3: real = 0.00000000E+000

  _d3 parameter

_D4: real = 0.00000000E+000

  _d4 parameter

_D5: real = 0.00000000E+000

  _d5 parameter

_X: real = 2.70000000E-001

  Fraction of exact exchange

## HYB_MGGA_X_M06_2X

Minnesota M06-2X hybrid exchange functional

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = 4.60000000E-001

  a0 parameter

_A1: real = -2.20605200E-001

  a1 parameter

_A10: real = 1.52280800E+001

  a10 parameter

_A11: real = 1.52222700E+001

  a11 parameter

_A2: real = -9.43178800E-002

  a2 parameter

_A3: real = 2.16449400E+000

  a3 parameter

_A4: real = -2.55646600E+000

  a4 parameter

_A5: real = -1.42213300E+001

  a5 parameter

_A6: real = 1.55504400E+001

  a6 parameter

_A7: real = 3.59807800E+001

  a7 parameter

_A8: real = -2.72275400E+001

  a8 parameter

_A9: real = -3.92409300E+001

  a9 parameter

_CSI_HF: real = 1.00000000E+000

  overall scaling for DFT part

_CX: real = 5.40000000E-001

  fraction of exact exchange

## HYB_MGGA_X_M06_HF

Minnesota M06-HF hybrid exchange functional

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = 1.17973200E-001

  _a0 parameter

_A1: real = -1.06670800E+000

  _a1 parameter

_A10: real = -2.55771600E+001

  _a10 parameter

_A11: real = 3.59040400E+001

  _a11 parameter

_A2: real = -1.46240500E-001

  _a2 parameter

_A3: real = 7.48184800E+000

  _a3 parameter

_A4: real = 3.77667900E+000

  _a4 parameter

_A5: real = -4.43611800E+001

  _a5 parameter

_A6: real = -1.83096200E+001

  _a6 parameter

_A7: real = 1.00390300E+002

  _a7 parameter

_A8: real = 3.86436000E+001

  _a8 parameter

_A9: real = -9.80601800E+001

  _a9 parameter

_D0: real = -1.17973200E-001

  _d0 parameter

_D1: real = -2.50000000E-003

  _d1 parameter

_D2: real = -1.18006500E-002

  _d2 parameter

_D3: real = 0.00000000E+000

  _d3 parameter

_D4: real = 0.00000000E+000

  _d4 parameter

_D5: real = 0.00000000E+000

  _d5 parameter

_X: real = 1.00000000E+000

  Fraction of exact exchange

## HYB_MGGA_X_M06_SX

Minnesota M06-SX short-range hybrid exchange functional

B3: real = 0.00000000E+000

  _d3 parameter

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = 9.96501680E-001

  _a0 parameter

_A1: real = 3.01264934E-002

  _a1 parameter

_A10: real = 5.19400019E-001

  _a10 parameter

_A11: real = -9.65261553E-001

  _a11 parameter

_A2: real = -1.03366758E-001

  _a2 parameter

_A3: real = -1.55653063E-001

  _a3 parameter

_A4: real = 7.95768051E-003

  _a4 parameter

_A5: real = 8.71986277E-002

  _a5 parameter

_A6: real = -8.16152626E-001

  _a6 parameter

_A7: real = 6.72773007E-001

  _a7 parameter

_A8: real = 5.21127186E-001

  _a8 parameter

_A9: real = 3.99466945E-001

  _a9 parameter

_B0: real = -3.47792307E-001

  _d0 parameter

_B1: real = 0.00000000E+000

  _d1 parameter

_B2: real = -2.70366787E-003

  _d2 parameter

_B4: real = 0.00000000E+000

  _d4 parameter

_B5: real = 0.00000000E+000

  _d5 parameter

_BETA: real = 3.35000000E-001

  Fraction of short-range exchange

_OMEGA: real = 1.00000000E-001

  Range separation parameter

## HYB_MGGA_X_M08_HX

Minnesota M08-HX hybrid exchange functional

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = 1.33401720E+000

  a0

_A1: real = -9.47510870E+000

  a1

_A10: real = -1.40582650E+001

  a10

_A11: real = 1.28805700E+001

  a11

_A2: real = -1.25418930E+001

  a2

_A3: real = 9.13699740E+000

  a3

_A4: real = 3.47172040E+001

  a4

_A5: real = 5.88318070E+001

  a5

_A6: real = 7.13695740E+001

  a6

_A7: real = 2.33129610E+001

  a7

_A8: real = 4.83146790E+000

  a8

_A9: real = -6.50441670E+000

  a9

_AX: real = 5.22300000E-001

  exact exchange

_B0: real = -8.56318230E-001

  b0

_B1: real = 9.28103540E+000

  b1

_B10: real = 1.65878680E+001

  b10

_B11: real = 1.39932030E+001

  b11

_B2: real = 1.22607490E+001

  b2

_B3: real = -5.51896650E+000

  b3

_B4: real = -3.55349890E+001

  b4

_B5: real = -8.20499960E+001

  b5

_B6: real = -6.85865580E+001

  b6

_B7: real = 3.60856940E+001

  b7

_B8: real = -9.37409830E+000

  b8

_B9: real = -5.97316880E+001

  b9

## HYB_MGGA_X_M08_SO

Minnesota M08-SO hybrid exchange functional

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = -3.48884280E-001

  a0

_A1: real = -5.81574160E+000

  a1

_A10: real = 1.56635450E+000

  a10

_A11: real = 8.76034700E+000

  a11

_A2: real = 3.75508100E+001

  a2

_A3: real = 6.37274060E+001

  a3

_A4: real = -5.37423130E+001

  a4

_A5: real = -9.85955290E+001

  a5

_A6: real = 1.62822160E+001

  a6

_A7: real = 1.75134680E+001

  a7

_A8: real = -6.76275530E+000

  a8

_A9: real = 1.11066580E+001

  a9

_AX: real = 5.67900000E-001

  exact exchange

_B0: real = 7.80984280E-001

  b0

_B1: real = 5.45381780E+000

  b1

_B10: real = 2.08902720E+001

  b10

_B11: real = 1.09469030E+001

  b11

_B2: real = -3.78533480E+001

  b2

_B3: real = -6.22950800E+001

  b3

_B4: real = 4.67132540E+001

  b4

_B5: real = 8.73213760E+001

  b5

_B6: real = 1.60534460E+001

  b6

_B7: real = 2.01269200E+001

  b7

_B8: real = -4.03436950E+001

  b8

_B9: real = -5.85775650E+001

  b9

## HYB_MGGA_X_M11

Minnesota M11 hybrid exchange functional

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = -1.83999000E-001

  a0 parameter

_A1: real = -1.39046703E+001

  a1 parameter

_A10: real = -1.34714184E+001

  a10 parameter

_A11: real = 0.00000000E+000

  a11 parameter

_A2: real = 1.18206837E+001

  a2 parameter

_A3: real = 3.10098465E+001

  a3 parameter

_A4: real = -5.19625696E+001

  a4 parameter

_A5: real = 1.55750312E+001

  a5 parameter

_A6: real = -6.94775730E+000

  a6 parameter

_A7: real = -1.58465014E+002

  a7 parameter

_A8: real = -1.48447565E+000

  a8 parameter

_A9: real = 5.51042124E+001

  a9 parameter

_ALPHA: real = 1.00000000E+000

  exact exchange

_B0: real = 7.55999000E-001

  b0 parameter

_B1: real = 1.37137944E+001

  b1 parameter

_B10: real = 7.47980859E+000

  b10 parameter

_B11: real = 0.00000000E+000

  b11 parameter

_B2: real = -1.27998304E+001

  b2 parameter

_B3: real = -2.93428814E+001

  b3 parameter

_B4: real = 5.91075674E+001

  b4 parameter

_B5: real = -2.27604866E+001

  b5 parameter

_B6: real = -1.02769340E+001

  b6 parameter

_B7: real = 1.64752731E+002

  b7 parameter

_B8: real = 1.85349258E+001

  b8 parameter

_B9: real = -5.56825639E+001

  b9 parameter

_BETA: real = -5.72000000E-001

  short-range exchange

_OMEGA: real = 2.50000000E-001

  range-separation

## HYB_MGGA_X_MN12_SX

Minnesota MN12-SX hybrid exchange functional

SCALE: real = 1.00000000E+000

  Scales this functional

_AX: real = 0.00000000E+000

  exact exchange

_CC000: real = 5.22655600E-001

  CC000

_CC001: real = -2.68120800E-001

  CC001

_CC002: real = -4.67070500E+000

  CC002

_CC003: real = 3.06732000E+000

  CC003

_CC004: real = 4.09537000E+000

  CC004

_CC005: real = 2.65302300E+000

  CC005

_CC010: real = 5.16596900E-001

  CC010

_CC011: real = -2.03544200E+001

  CC011

_CC012: real = -9.94647200E+000

  CC012

_CC013: real = 2.93863700E+000

  CC013

_CC014: real = 1.13110000E+001

  CC014

_CC020: real = 4.75245200E+000

  CC020

_CC021: real = -3.06133100E+000

  CC021

_CC022: real = -2.52317300E+001

  CC022

_CC023: real = 1.71090300E+001

  CC023

_CC030: real = -2.35748000E+001

  CC030

_CC031: real = -2.72775400E+001

  CC031

_CC032: real = 1.60329100E+001

  CC032

_CC100: real = 1.84250300E+000

  CC100

_CC101: real = 1.92712000E+000

  CC101

_CC102: real = 1.10798700E+001

  CC102

_CC103: real = -1.18208700E+001

  CC103

_CC104: real = -1.11776800E+001

  CC104

_CC110: real = -5.82100000E+000

  CC110

_CC111: real = 2.26654500E+001

  CC111

_CC112: real = 8.24670800E+000

  CC112

_CC113: real = -4.77836400E+000

  CC113

_CC120: real = 5.32912200E-001

  CC120

_CC121: real = -6.66675500E+000

  CC121

_CC122: real = 1.67142900E+000

  CC122

_CC200: real = -3.31140900E+000

  CC200

_CC201: real = 3.41591300E-001

  CC201

_CC202: real = -6.41307600E+000

  CC202

_CC203: real = 1.03858400E+001

  CC203

_CC210: real = 9.02627700E+000

  CC210

_CC211: real = 1.92968900E+001

  CC211

_CC212: real = 2.66923200E+001

  CC212

_CC300: real = 1.51727800E+000

  CC300

_CC301: real = -3.44250300E+000

  CC301

_CC302: real = 1.10016100E+000

  CC302

_OMEGA: real = 1.10000000E-001

  range separation

_SX: real = 2.50000000E-001

  short-range exchange

## HYB_MGGA_X_MN15

Minnesota MN15 hybrid exchange functional

SCALE: real = 1.00000000E+000

  Scales this functional

_AX: real = 4.40000000E-001

  exact exchange

_CC000: real = 7.38522350E-002

  CC000

_CC001: real = -8.39976156E-001

  CC001

_CC002: real = -3.08266012E+000

  CC002

_CC003: real = -1.02881285E+000

  CC003

_CC004: real = -8.11697255E-001

  CC004

_CC005: real = -6.34043870E-002

  CC005

_CC010: real = 2.54805518E+000

  CC010

_CC011: real = -5.03157891E+000

  CC011

_CC012: real = 3.17021590E-001

  CC012

_CC013: real = 2.98186821E+000

  CC013

_CC014: real = -7.49503735E-001

  CC014

_CC020: real = 2.31825661E-001

  CC020

_CC021: real = 1.26196141E+000

  CC021

_CC022: real = 1.66592081E+000

  CC022

_CC023: real = 7.48330494E+000

  CC023

_CC030: real = -2.54424572E+000

  CC030

_CC031: real = 1.38472003E+000

  CC031

_CC032: real = 6.90256989E+000

  CC032

_CC100: real = 1.65739945E+000

  CC100

_CC101: real = 2.98526709E+000

  CC101

_CC102: real = 6.89391326E+000

  CC102

_CC103: real = 2.48981399E+000

  CC103

_CC104: real = 1.45472469E+000

  CC104

_CC110: real = -5.05432407E+000

  CC110

_CC111: real = 2.35273334E+000

  CC111

_CC112: real = 1.29910413E+000

  CC112

_CC113: real = 1.20316822E+000

  CC113

_CC120: real = 1.21595877E-001

  CC120

_CC121: real = 8.04834824E+000

  CC121

_CC122: real = 2.19120366E+001

  CC122

_CC200: real = -1.85233583E+000

  CC200

_CC201: real = -3.47227350E+000

  CC201

_CC202: real = -1.56459149E+000

  CC202

_CC203: real = -2.29578769E+000

  CC203

_CC210: real = 3.66648299E+000

  CC210

_CC211: real = 1.08707464E+001

  CC211

_CC212: real = 9.69669139E+000

  CC212

_CC300: real = 6.30701064E-001

  CC300

_CC301: real = -5.05825216E-001

  CC301

_CC302: real = -3.56235453E+000

  CC302

## HYB_MGGA_X_MS2H

MS2 hybrid exchange of Sun, et al

SCALE: real = 1.00000000E+000

  Scales this functional

## HYB_MGGA_X_MVSH

MVSh hybrid exchange functional

SCALE: real = 1.00000000E+000

  Scales this functional

## HYB_MGGA_X_PJS18

Patra, Jana and Samal 2018, screened range-separated TM exchange

SCALE: real = 1.00000000E+000

  Scales this functional

_OMEGA: real = 3.30000000E-001

  Range separation parameter

## HYB_MGGA_X_REVM06

Revised Minnesota M06 hybrid exchange functional

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = 6.51139401E-001

  _a0 parameter

_A1: real = -1.21449776E-001

  _a1 parameter

_A10: real = 9.88674925E-001

  _a10 parameter

_A11: real = -4.24371413E+000

  _a11 parameter

_A2: real = -1.36704114E-001

  _a2 parameter

_A3: real = 3.98721855E-001

  _a3 parameter

_A4: real = 6.05674136E-001

  _a4 parameter

_A5: real = -2.37973866E+000

  _a5 parameter

_A6: real = -1.49209835E+000

  _a6 parameter

_A7: real = 3.03147342E+000

  _a7 parameter

_A8: real = 5.14963711E-001

  _a8 parameter

_A9: real = 2.63375191E+000

  _a9 parameter

_D0: real = -5.52394014E-002

  _d0 parameter

_D1: real = 0.00000000E+000

  _d1 parameter

_D2: real = -3.78263123E-003

  _d2 parameter

_D3: real = 0.00000000E+000

  _d3 parameter

_D4: real = 0.00000000E+000

  _d4 parameter

_D5: real = 0.00000000E+000

  _d5 parameter

_X: real = 4.04100000E-001

  Fraction of exact exchange

## HYB_MGGA_X_REVM11

Revised Minnesota M11 hybrid exchange functional

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = -3.28886089E-001

  a0 parameter

_A1: real = -8.38881505E+000

  a1 parameter

_A10: real = 0.00000000E+000

  a10 parameter

_A11: real = 0.00000000E+000

  a11 parameter

_A2: real = 7.12389106E-001

  a2 parameter

_A3: real = 3.61962130E+000

  a3 parameter

_A4: real = 4.39417082E+000

  a4 parameter

_A5: real = 5.04533456E+000

  a5 parameter

_A6: real = 7.86670612E+000

  a6 parameter

_A7: real = 0.00000000E+000

  a7 parameter

_A8: real = 0.00000000E+000

  a8 parameter

_A9: real = 0.00000000E+000

  a9 parameter

_ALPHA: real = 1.00000000E+000

  exact exchange

_B0: real = 1.10388609E+000

  b0 parameter

_B1: real = 8.04763696E+000

  b1 parameter

_B10: real = 0.00000000E+000

  b10 parameter

_B11: real = 0.00000000E+000

  b11 parameter

_B2: real = -7.35362477E-001

  b2 parameter

_B3: real = -2.47352755E+000

  b3 parameter

_B4: real = -4.73190604E+000

  b4 parameter

_B5: real = -5.85025021E+000

  b5 parameter

_B6: real = -7.50599753E+000

  b6 parameter

_B7: real = 0.00000000E+000

  b7 parameter

_B8: real = 0.00000000E+000

  b8 parameter

_B9: real = 0.00000000E+000

  b9 parameter

_BETA: real = -7.75000000E-001

  short-range exchange

_OMEGA: real = 4.00000000E-001

  range-separation

## HYB_MGGA_X_REVSCAN0

revised SCAN hybrid exchange (SCAN0)

SCALE: real = 1.00000000E+000

  Scales this functional

_EXX: real = 2.50000000E-001

  fraction of exact exchange

## HYB_MGGA_X_SCAN0

SCAN hybrid exchange (SCAN0)

SCALE: real = 1.00000000E+000

  Scales this functional

_EXX: real = 2.50000000E-001

  fraction of exact exchange

## HYB_MGGA_X_TAU_HCTH

Hybrid version of tau-HCTH

SCALE: real = 1.00000000E+000

  Scales this functional

_AX: real = 1.50000000E-001

  Fraction of exact exchange

_CXL0: real = 8.67350000E-001

  Local exchange, u^0 coefficient

_CXL1: real = 3.00800000E-001

  Local exchange, u^1 coefficient

_CXL2: real = 1.22080000E+000

  Local exchange, u^2 coefficient

_CXL3: real = 1.57400000E-001

  Local exchange, u^3 coefficient

_CXNL0: real = -2.30000000E-003

  Non-local exchange, u^0 coefficient

_CXNL1: real = -2.84900000E-001

  Non-local exchange, u^1 coefficient

_CXNL2: real = 5.41460000E+000

  Non-local exchange, u^2 coefficient

_CXNL3: real = -1.09090000E+001

  Non-local exchange, u^3 coefficient

## KE_GGA

Uses one of the KE_GGA functionals (optimized versions of some of these functionals might be available outside this section). These functionals are needed for the computation of the kinetic energy in the Kim-Gordon method.

FUNCTIONAL: enum = LLP

  Usage: FUNCTIONAL (OL1|OL2|LLP|PW86|PW91|LC|T92|PBE)

  Valid values:

  - `OL1` Uses first Ou-Yang and Levy functional, currently not producing correct results

  - `OL2` Uses second Ou-Yang and Levy functional, currently not producing correct results

  - `LLP` Uses Lee, Lee, and Parr functional

  - `PW86` Uses Perdew and Wang’s 1986 functional

  - `PW91` Uses Perdew and Wang’s 1991 functional

  - `LC` Uses Lembarki and Chermette functional

  - `T92` Uses Thakkar functional

  - `PBE` Uses the 1996 functional of Perdew, Burke and Ernzerhof

  Which one of the KE_GGA functionals should be used

## LDA_C_1D_CSC

Casula, Sorella & Senatore

BETA: real = 1.00000000E+000

  Screening parameter

INTERACTION: real = 1.00000000E+000

  0 (exponentially screened) | 1 (soft-Coulomb)

SCALE: real = 1.00000000E+000

  Scales this functional

## LDA_C_1D_LOOS

P-F Loos correlation LDA

SCALE: real = 1.00000000E+000

  Scales this functional

## LDA_C_2D_AMGB

AMGB (for 2D systems)

SCALE: real = 1.00000000E+000

  Scales this functional

## LDA_C_2D_PRM

PRM (for 2D systems)

N: real = 2.00000000E+000

  Number of electrons

SCALE: real = 1.00000000E+000

  Scales this functional

## LDA_C_BR78

Brual & Rothstein 78

SCALE: real = 1.00000000E+000

  Scales this functional

_A: real = -2.89383072E-002

  a parameter

_B: real = 2.83884793E-001

  b parameter

## LDA_C_CHACHIYO

Chachiyo simple 2 parameter correlation

SCALE: real = 1.00000000E+000

  Scales this functional

_AF: real = -7.77267500E-003

  af parameter

_AP: real = -1.55453500E-002

  ap parameter

_BF: real = 2.74203609E+001

  bf parameter

_BP: real = 2.04562557E+001

  bp parameter

## LDA_C_CHACHIYO_MOD

Chachiyo simple 2 parameter correlation with modified spin scaling

SCALE: real = 1.00000000E+000

  Scales this functional

_AF: real = -7.77267500E-003

  af parameter

_AP: real = -1.55453500E-002

  ap parameter

_BF: real = 2.74203609E+001

  bf parameter

_BP: real = 2.04562557E+001

  bp parameter

## LDA_C_GK72

Gordon and Kim 1972

SCALE: real = 1.00000000E+000

  Scales this functional

## LDA_C_GL

Gunnarson & Lundqvist

SCALE: real = 1.00000000E+000

  Scales this functional

_C0: real = 3.33000000E-002

  c0 parameter

_C1: real = 2.03000000E-002

  c1 parameter

_R0: real = 1.14000000E+001

  r0 parameter

_R1: real = 1.59000000E+001

  r1 parameter

## LDA_C_GOMBAS

Gombas

SCALE: real = 1.00000000E+000

  Scales this functional

## LDA_C_HL

Hedin & Lundqvist

SCALE: real = 1.00000000E+000

  Scales this functional

_C0: real = 2.25000000E-002

  c0 parameter

_C1: real = 2.25000000E-002

  c1 parameter

_R0: real = 2.10000000E+001

  r0 parameter

_R1: real = 2.10000000E+001

  r1 parameter

## LDA_C_KARASIEV

Karasiev reparameterization of Chachiyo

SCALE: real = 1.00000000E+000

  Scales this functional

_AF: real = -7.77267500E-003

  af parameter

_AP: real = -1.55453500E-002

  ap parameter

_BF: real = 2.83559732E+001

  bf parameter

_BP: real = 2.17392245E+001

  bp parameter

## LDA_C_KARASIEV_MOD

Karasiev reparameterization of Chachiyo

SCALE: real = 1.00000000E+000

  Scales this functional

_AF: real = -7.77267500E-003

  af parameter

_AP: real = -1.55453500E-002

  ap parameter

_BF: real = 2.83559732E+001

  bf parameter

_BP: real = 2.17392245E+001

  bp parameter

## LDA_C_LP96

Liu-Parr correlation

SCALE: real = 1.00000000E+000

  Scales this functional

_C1: real = -6.03000000E-002

  C1 parameter

_C2: real = 1.75000000E-002

  C2 parameter

_C3: real = -5.30000000E-004

  C3 parameter

## LDA_C_MCWEENY

McWeeny 76

SCALE: real = 1.00000000E+000

  Scales this functional

_A: real = -2.10573826E-001

  a parameter

_B: real = 2.03245857E+000

  b parameter

## LDA_C_ML1

Modified LSD (version 1) of Proynov and Salahub

SCALE: real = 1.00000000E+000

  Scales this functional

_FC: real = 2.02600000E-001

  fc

_Q: real = 8.40000000E-002

  q

## LDA_C_ML2

Modified LSD (version 2) of Proynov and Salahub

SCALE: real = 1.00000000E+000

  Scales this functional

_FC: real = 2.66000000E-001

  fc

_Q: real = 5.00000000E-001

  q

## LDA_C_OB_PW

Ortiz & Ballone (PW parametrization)

SCALE: real = 1.00000000E+000

  Scales this functional

_ALPHA1_0: real = 2.64810000E-002

  alpha10

_ALPHA1_1: real = 2.24650000E-002

  alpha11

_ALPHA1_2: real = 1.11250000E-001

  alpha12

_A_0: real = 3.10910000E-002

  a0

_A_1: real = 1.55450000E-002

  a1

_A_2: real = 1.68870000E-002

  a2

_BETA1_0: real = 7.59570000E+000

  beta10

_BETA1_1: real = 1.41189000E+001

  beta11

_BETA1_2: real = 1.03570000E+001

  beta12

_BETA2_0: real = 3.58760000E+000

  beta20

_BETA2_1: real = 6.19770000E+000

  beta21

_BETA2_2: real = 3.62310000E+000

  beta22

_BETA3_0: real = -4.66470000E-001

  beta30

_BETA3_1: real = -5.60430000E-001

  beta31

_BETA3_2: real = 8.80260000E-001

  beta32

_BETA4_0: real = 1.33540000E-001

  beta40

_BETA4_1: real = 1.13130000E-001

  beta41

_BETA4_2: real = 4.96710000E-001

  beta42

_FZ20: real = 1.70992100E+000

  fz20

_PP_0: real = 1.00000000E+000

  pp0

_PP_1: real = 1.00000000E+000

  pp1

_PP_2: real = 1.00000000E+000

  pp2

## LDA_C_OB_PZ

Ortiz & Ballone (PZ parametrization)

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = 3.10910000E-002

  a0 parameter

_A1: real = 1.55450000E-002

  a1 parameter

_B0: real = -4.66440000E-002

  b0 parameter

_B1: real = -2.55990000E-002

  b1 parameter

_BETA10: real = 5.63710000E-001

  beta10 parameter

_BETA11: real = 1.11846000E+000

  beta11 parameter

_BETA20: real = 2.73580000E-001

  beta20 parameter

_BETA21: real = 1.87970000E-001

  beta21 parameter

_C0: real = 4.19000000E-003

  c0 parameter

_C1: real = 3.29000000E-003

  c1 parameter

_D0: real = -9.83000000E-003

  d0 parameter

_D1: real = -3.00000000E-003

  d1 parameter

_GAMMA0: real = -1.03756000E-001

  gamma0 parameter

_GAMMA1: real = -6.59510000E-002

  gamma1 parameter

## LDA_C_OW

Optimized Wigner

SCALE: real = 1.00000000E+000

  Scales this functional

_A: real = -9.34969508E-002

  a parameter

_B: real = 1.77750857E+000

  b parameter

## LDA_C_OW_LYP

Wigner with corresponding LYP parameters

SCALE: real = 1.00000000E+000

  Scales this functional

_A: real = -8.74178715E-002

  a parameter

_B: real = 1.77750857E+000

  b parameter

## LDA_C_PK09

Proynov and Kong 2009

SCALE: real = 1.00000000E+000

  Scales this functional

## LDA_C_PMGB06

Long-range LDA correlation functional

SCALE: real = 1.00000000E+000

  Scales this functional

_OMEGA: real = 3.00000000E-001

  screening parameter

## LDA_C_PW

Perdew & Wang

SCALE: real = 1.00000000E+000

  Scales this functional

_ALPHA1_0: real = 2.13700000E-001

  alpha10

_ALPHA1_1: real = 2.05480000E-001

  alpha11

_ALPHA1_2: real = 1.11250000E-001

  alpha12

_A_0: real = 3.10910000E-002

  a0

_A_1: real = 1.55450000E-002

  a1

_A_2: real = 1.68870000E-002

  a2

_BETA1_0: real = 7.59570000E+000

  beta10

_BETA1_1: real = 1.41189000E+001

  beta11

_BETA1_2: real = 1.03570000E+001

  beta12

_BETA2_0: real = 3.58760000E+000

  beta20

_BETA2_1: real = 6.19770000E+000

  beta21

_BETA2_2: real = 3.62310000E+000

  beta22

_BETA3_0: real = 1.63820000E+000

  beta30

_BETA3_1: real = 3.36620000E+000

  beta31

_BETA3_2: real = 8.80260000E-001

  beta32

_BETA4_0: real = 4.92940000E-001

  beta40

_BETA4_1: real = 6.25170000E-001

  beta41

_BETA4_2: real = 4.96710000E-001

  beta42

_FZ20: real = 1.70992100E+000

  fz20

_PP_0: real = 1.00000000E+000

  pp0

_PP_1: real = 1.00000000E+000

  pp1

_PP_2: real = 1.00000000E+000

  pp2

## LDA_C_PW_MOD

Perdew & Wang (modified)

SCALE: real = 1.00000000E+000

  Scales this functional

_ALPHA1_0: real = 2.13700000E-001

  alpha10

_ALPHA1_1: real = 2.05480000E-001

  alpha11

_ALPHA1_2: real = 1.11250000E-001

  alpha12

_A_0: real = 3.10907000E-002

  a0

_A_1: real = 1.55453500E-002

  a1

_A_2: real = 1.68869000E-002

  a2

_BETA1_0: real = 7.59570000E+000

  beta10

_BETA1_1: real = 1.41189000E+001

  beta11

_BETA1_2: real = 1.03570000E+001

  beta12

_BETA2_0: real = 3.58760000E+000

  beta20

_BETA2_1: real = 6.19770000E+000

  beta21

_BETA2_2: real = 3.62310000E+000

  beta22

_BETA3_0: real = 1.63820000E+000

  beta30

_BETA3_1: real = 3.36620000E+000

  beta31

_BETA3_2: real = 8.80260000E-001

  beta32

_BETA4_0: real = 4.92940000E-001

  beta40

_BETA4_1: real = 6.25170000E-001

  beta41

_BETA4_2: real = 4.96710000E-001

  beta42

_FZ20: real = 1.70992093E+000

  fz20

_PP_0: real = 1.00000000E+000

  pp0

_PP_1: real = 1.00000000E+000

  pp1

_PP_2: real = 1.00000000E+000

  pp2

## LDA_C_PW_RPA

Perdew & Wang (fit to the RPA energy)

SCALE: real = 1.00000000E+000

  Scales this functional

_ALPHA1_0: real = 8.24770000E-002

  alpha10

_ALPHA1_1: real = 3.53740000E-002

  alpha11

_ALPHA1_2: real = 2.88290000E-002

  alpha12

_A_0: real = 3.10910000E-002

  a0

_A_1: real = 1.55450000E-002

  a1

_A_2: real = 1.68870000E-002

  a2

_BETA1_0: real = 5.14860000E+000

  beta10

_BETA1_1: real = 6.48690000E+000

  beta11

_BETA1_2: real = 1.03570000E+001

  beta12

_BETA2_0: real = 1.64830000E+000

  beta20

_BETA2_1: real = 1.30830000E+000

  beta21

_BETA2_2: real = 3.62310000E+000

  beta22

_BETA3_0: real = 2.36470000E-001

  beta30

_BETA3_1: real = 1.51800000E-001

  beta31

_BETA3_2: real = 4.79900000E-001

  beta32

_BETA4_0: real = 2.06140000E-001

  beta40

_BETA4_1: real = 8.23490000E-002

  beta41

_BETA4_2: real = 1.22790000E-001

  beta42

_FZ20: real = 1.70992100E+000

  fz20

_PP_0: real = 7.50000000E-001

  pp0

_PP_1: real = 7.50000000E-001

  pp1

_PP_2: real = 1.00000000E+000

  pp2

## LDA_C_PZ

Perdew & Zunger

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = 3.11000000E-002

  a0 parameter

_A1: real = 1.55500000E-002

  a1 parameter

_B0: real = -4.80000000E-002

  b0 parameter

_B1: real = -2.69000000E-002

  b1 parameter

_BETA10: real = 1.05290000E+000

  beta10 parameter

_BETA11: real = 1.39810000E+000

  beta11 parameter

_BETA20: real = 3.33400000E-001

  beta20 parameter

_BETA21: real = 2.61100000E-001

  beta21 parameter

_C0: real = 2.00000000E-003

  c0 parameter

_C1: real = 7.00000000E-004

  c1 parameter

_D0: real = -1.16000000E-002

  d0 parameter

_D1: real = -4.80000000E-003

  d1 parameter

_GAMMA0: real = -1.42300000E-001

  gamma0 parameter

_GAMMA1: real = -8.43000000E-002

  gamma1 parameter

## LDA_C_PZ_MOD

Perdew & Zunger (Modified)

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = 3.11000000E-002

  a0 parameter

_A1: real = 1.55500000E-002

  a1 parameter

_B0: real = -4.80000000E-002

  b0 parameter

_B1: real = -2.69000000E-002

  b1 parameter

_BETA10: real = 1.05290000E+000

  beta10 parameter

_BETA11: real = 1.39810000E+000

  beta11 parameter

_BETA20: real = 3.33400000E-001

  beta20 parameter

_BETA21: real = 2.61100000E-001

  beta21 parameter

_C0: real = 2.01915194E-003

  c0 parameter

_C1: real = 6.92551213E-004

  c1 parameter

_D0: real = -1.16320664E-002

  d0 parameter

_D1: real = -4.80126354E-003

  d1 parameter

_GAMMA0: real = -1.42300000E-001

  gamma0 parameter

_GAMMA1: real = -8.43000000E-002

  gamma1 parameter

## LDA_C_RC04

Ragot-Cortona

SCALE: real = 1.00000000E+000

  Scales this functional

## LDA_C_RPA

Random Phase Approximation (RPA)

SCALE: real = 1.00000000E+000

  Scales this functional

## LDA_C_RPW92

Ruggeri, Rios, and Alavi restricted fit

SCALE: real = 1.00000000E+000

  Scales this functional

_ALPHA1_0: real = 2.13700000E-001

  alpha10

_ALPHA1_1: real = 2.66529000E-001

  alpha11

_ALPHA1_2: real = 1.11250000E-001

  alpha12

_A_0: real = 3.10907000E-002

  a0

_A_1: real = 1.55453500E-002

  a1

_A_2: real = 1.68869000E-002

  a2

_BETA1_0: real = 7.59570000E+000

  beta10

_BETA1_1: real = 1.41189000E+001

  beta11

_BETA1_2: real = 1.03570000E+001

  beta12

_BETA2_0: real = 3.58760000E+000

  beta20

_BETA2_1: real = 6.19770000E+000

  beta21

_BETA2_2: real = 3.62310000E+000

  beta22

_BETA3_0: real = 1.63820000E+000

  beta30

_BETA3_1: real = 4.86059000E+000

  beta31

_BETA3_2: real = 8.80260000E-001

  beta32

_BETA4_0: real = 4.92940000E-001

  beta40

_BETA4_1: real = 7.50188000E-001

  beta41

_BETA4_2: real = 4.96710000E-001

  beta42

_FZ20: real = 1.70992093E+000

  fz20

_PP_0: real = 1.00000000E+000

  pp0

_PP_1: real = 1.00000000E+000

  pp1

_PP_2: real = 1.00000000E+000

  pp2

## LDA_C_UPW92

Ruggeri, Rios, and Alavi unrestricted fit

SCALE: real = 1.00000000E+000

  Scales this functional

_ALPHA1_0: real = 2.27012000E-001

  alpha10

_ALPHA1_1: real = 2.64193000E-001

  alpha11

_ALPHA1_2: real = 1.11250000E-001

  alpha12

_A_0: real = 3.10907000E-002

  a0

_A_1: real = 1.55453500E-002

  a1

_A_2: real = 1.68869000E-002

  a2

_BETA1_0: real = 7.59570000E+000

  beta10

_BETA1_1: real = 1.41189000E+001

  beta11

_BETA1_2: real = 1.03570000E+001

  beta12

_BETA2_0: real = 3.58760000E+000

  beta20

_BETA2_1: real = 6.19770000E+000

  beta21

_BETA2_2: real = 3.62310000E+000

  beta22

_BETA3_0: real = 1.76522000E+000

  beta30

_BETA3_1: real = 4.78287000E+000

  beta31

_BETA3_2: real = 8.80260000E-001

  beta32

_BETA4_0: real = 5.23918000E-001

  beta40

_BETA4_1: real = 7.50424000E-001

  beta41

_BETA4_2: real = 4.96710000E-001

  beta42

_FZ20: real = 1.70992093E+000

  fz20

_PP_0: real = 1.00000000E+000

  pp0

_PP_1: real = 1.00000000E+000

  pp1

_PP_2: real = 1.00000000E+000

  pp2

## LDA_C_VBH

von Barth & Hedin

SCALE: real = 1.00000000E+000

  Scales this functional

_C0: real = 2.52000000E-002

  c0 parameter

_C1: real = 1.27000000E-002

  c1 parameter

_R0: real = 3.00000000E+001

  r0 parameter

_R1: real = 7.50000000E+001

  r1 parameter

## LDA_C_VWN

Vosko, Wilk & Nusair (VWN5)

SCALE: real = 1.00000000E+000

  Scales this functional

## LDA_C_VWN_1

Vosko, Wilk & Nusair (VWN1)

SCALE: real = 1.00000000E+000

  Scales this functional

## LDA_C_VWN_2

Vosko, Wilk & Nusair (VWN2)

SCALE: real = 1.00000000E+000

  Scales this functional

## LDA_C_VWN_3

Vosko, Wilk & Nusair (VWN3)

SCALE: real = 1.00000000E+000

  Scales this functional

## LDA_C_VWN_4

Vosko, Wilk & Nusair (VWN4)

SCALE: real = 1.00000000E+000

  Scales this functional

## LDA_C_VWN_RPA

Vosko, Wilk & Nusair (VWN5_RPA)

SCALE: real = 1.00000000E+000

  Scales this functional

## LDA_C_W20

Xie, Wu, and Zhao interpolation ansatz without fitting parameters

SCALE: real = 1.00000000E+000

  Scales this functional

## LDA_C_WIGNER

Wigner

SCALE: real = 1.00000000E+000

  Scales this functional

_A: real = -4.40000000E-001

  a parameter

_B: real = 7.80000000E+000

  b parameter

## LDA_C_XALPHA

Slater’s Xalpha

ALPHA: real = 1.00000000E+000

  X-alpha multiplicative parameter

SCALE: real = 1.00000000E+000

  Scales this functional

## LDA_HOLE_T_C_LR

LDA exchange hole model in truncated coulomb potential

CUTOFF_RADIUS: real = 0.00000000E+000 [angstrom]

  Defines cutoff for lower integration boundary

SCALE_X: real = 1.00000000E+000

  scales the exchange part of the functional

## LDA_K_GDS08_WORKER

Combined analytical theory with Monte Carlo sampling

SCALE: real = 1.00000000E+000

  Scales this functional

_A: real = 8.60000000E-001

  linear term

_B: real = 2.24000000E-001

  term proportional to the logarithm of the density

_C: real = 0.00000000E+000

  term proportional to the square of the logarithm

## LDA_K_LP

Lee and Parr Gaussian ansatz for the kinetic energy

SCALE: real = 1.00000000E+000

  Scales this functional

## LDA_K_LP96

Liu-Parr kinetic

SCALE: real = 1.00000000E+000

  Scales this functional

_C1: real = 3.77700000E-002

  C1 parameter

_C2: real = -1.00200000E-002

  C2 parameter

_C3: real = 3.90000000E-004

  C3 parameter

## LDA_K_TF

Thomas-Fermi kinetic energy

SCALE: real = 1.00000000E+000

  Scales this functional

## LDA_K_ZLP

Wigner including kinetic energy contribution

SCALE: real = 1.00000000E+000

  Scales this functional

## LDA_X

Slater exchange

SCALE: real = 1.00000000E+000

  Scales this functional

## LDA_XC_1D_EHWLRG_1

LDA constructed from slab-like systems of 1 electron

SCALE: real = 1.00000000E+000

  Scales this functional

## LDA_XC_1D_EHWLRG_2

LDA constructed from slab-like systems of 2 electrons

SCALE: real = 1.00000000E+000

  Scales this functional

## LDA_XC_1D_EHWLRG_3

LDA constructed from slab-like systems of 3 electrons

SCALE: real = 1.00000000E+000

  Scales this functional

## LDA_XC_CORRKSDT

Corrected KSDT by Karasiev, Dufty and Trickey

SCALE: real = 1.00000000E+000

  Scales this functional

T: real = 0.00000000E+000

  Temperature

## LDA_XC_GDSMFB

Groth, Dornheim, Sjostrom, Malone, Foulkes, Bonitz

SCALE: real = 1.00000000E+000

  Scales this functional

T: real = 0.00000000E+000

  Temperature

## LDA_XC_KSDT

Karasiev, Sjostrom, Dufty & Trickey

SCALE: real = 1.00000000E+000

  Scales this functional

T: real = 0.00000000E+000

  Temperature

## LDA_XC_LP_A

Lee-Parr reparametrization A

SCALE: real = 1.00000000E+000

  Scales this functional

_A: real = -5.35114333E-001

  a parameter

_B: real = 0.00000000E+000

  b parameter

## LDA_XC_LP_B

Lee-Parr reparametrization B

SCALE: real = 1.00000000E+000

  Scales this functional

_A: real = -5.62037545E-001

  a parameter

_B: real = 1.36396462E-002

  b parameter

## LDA_XC_TETER93

Teter 93

SCALE: real = 1.00000000E+000

  Scales this functional

## LDA_XC_TIH

Neural network LDA from Tozer et al

SCALE: real = 1.00000000E+000

  Scales this functional

## LDA_XC_ZLP

Zhao, Levy & Parr, Eq. (20)

SCALE: real = 1.00000000E+000

  Scales this functional

## LDA_X_1D_EXPONENTIAL

Exchange in 1D for an exponentially screened interaction

BETA: real = 1.00000000E+000

  Parameter of the exponential

SCALE: real = 1.00000000E+000

  Scales this functional

## LDA_X_1D_SOFT

Exchange in 1D for an soft-Coulomb interaction

BETA: real = 1.00000000E+000

  Parameter of the exponential

SCALE: real = 1.00000000E+000

  Scales this functional

## LDA_X_2D

Slater exchange

SCALE: real = 1.00000000E+000

  Scales this functional

## LDA_X_ERF

Short-range LDA exchange with error function kernel (erfc)

SCALE: real = 1.00000000E+000

  Scales this functional

_OMEGA: real = 3.00000000E-001

  screening parameter

## LDA_X_RAE

Rae self-energy corrected exchange

N: real = 1.00000000E+000

  Number of electrons

SCALE: real = 1.00000000E+000

  Scales this functional

## LDA_X_REL

Slater exchange with relativistic corrections

SCALE: real = 1.00000000E+000

  Scales this functional

## LDA_X_SLOC

simple local model for Slater potential

SCALE: real = 1.00000000E+000

  Scales this functional

_A: real = 1.67000000E+000

  Prefactor

_B: real = 3.00000000E-001

  Exponent

## LDA_X_YUKAWA

Short-range LDA exchange with Yukawa attenuation

SCALE: real = 1.00000000E+000

  Scales this functional

_OMEGA: real = 3.00000000E-001

  screening parameter

## LYP

Uses the LYP functional

SCALE_C: real = 1.00000000E+000

  scales the correlation part of the functional

## LYP_ADIABATIC

Uses the LYP correlation functional in an adiabatic fashion

LAMBDA: real = 1.00000000E+000

  Defines the parameter of the adiabatic curve.

## MGGA_C_B88

Meta-GGA correlation by Becke

SCALE: real = 1.00000000E+000

  Scales this functional

## MGGA_C_B94

Becke 1994 meta-GGA correlation

SCALE: real = 1.00000000E+000

  Scales this functional

_CAB: real = 6.30000000E-001

  cab

_CSS: real = 8.80000000E-001

  css

_GAMMA: real = 1.00000000E+000

  gamma

## MGGA_C_BC95

Becke correlation 95

SCALE: real = 1.00000000E+000

  Scales this functional

_COPP: real = 3.10000000E-003

  Opposite spin

_CSS: real = 3.80000000E-002

  Parallel spin

## MGGA_C_CS

Colle and Salvetti

SCALE: real = 1.00000000E+000

  Scales this functional

## MGGA_C_DLDF

Dispersionless Density Functional

SCALE: real = 1.00000000E+000

  Scales this functional

_CAB0: real = 1.00000000E+000

  cab0

_CAB1: real = 5.95153080E+000

  cab1

_CAB2: real = -1.11602877E+001

  cab2

_CAB3: real = 0.00000000E+000

  cab3

_CAB4: real = 0.00000000E+000

  cab4

_CSS0: real = 1.00000000E+000

  css0

_CSS1: real = -2.59608970E+000

  css1

_CSS2: real = 2.22337930E+000

  css2

_CSS3: real = 0.00000000E+000

  css3

_CSS4: real = 0.00000000E+000

  css4

_FERMI_D_CNST: real = 1.00000000E-010

  Constant for the correction term similar to 10.1063/1.2800011

_GAMMA_AB: real = 3.10000000E-003

  gamma_ab

_GAMMA_SS: real = 6.00000000E-002

  gamma_ss

## MGGA_C_HLTAPW

Half-and-half meta-LDAized PW correlation by Lehtola and Marques

SCALE: real = 1.00000000E+000

  Scales this functional

_LTAFRAC: real = 5.00000000E-001

  Fraction of LTA density

## MGGA_C_KCIS

Krieger, Chen, Iafrate, and Savin

SCALE: real = 1.00000000E+000

  Scales this functional

## MGGA_C_KCISK

Krieger, Chen, and Kurth

SCALE: real = 1.00000000E+000

  Scales this functional

## MGGA_C_M05

Minnesota M05 correlation functional

SCALE: real = 1.00000000E+000

  Scales this functional

_CAB0: real = 1.00000000E+000

  cab0

_CAB1: real = 3.78569000E+000

  cab1

_CAB2: real = -1.41526100E+001

  cab2

_CAB3: real = -7.46589000E+000

  cab3

_CAB4: real = 1.79449100E+001

  cab4

_CSS0: real = 1.00000000E+000

  css0

_CSS1: real = 3.77344000E+000

  css1

_CSS2: real = -2.60446300E+001

  css2

_CSS3: real = 3.06991300E+001

  css3

_CSS4: real = -9.22695000E+000

  css4

_FERMI_D_CNST: real = 1.00000000E-010

  Constant for the correction term similar to 10.1063/1.2800011

_GAMMA_AB: real = 3.10000000E-003

  gamma_ab

_GAMMA_SS: real = 6.00000000E-002

  gamma_ss

## MGGA_C_M05_2X

Minnesota M05-2X correlation functional

SCALE: real = 1.00000000E+000

  Scales this functional

_CAB0: real = 1.00000000E+000

  cab0

_CAB1: real = 1.09297000E+000

  cab1

_CAB2: real = -3.79171000E+000

  cab2

_CAB3: real = 2.82810000E+000

  cab3

_CAB4: real = -1.05890900E+001

  cab4

_CSS0: real = 1.00000000E+000

  css0

_CSS1: real = -3.05430000E+000

  css1

_CSS2: real = 7.61854000E+000

  css2

_CSS3: real = 1.47665000E+000

  css3

_CSS4: real = -1.19236500E+001

  css4

_FERMI_D_CNST: real = 1.00000000E-010

  Constant for the correction term similar to 10.1063/1.2800011

_GAMMA_AB: real = 3.10000000E-003

  gamma_ab

_GAMMA_SS: real = 6.00000000E-002

  gamma_ss

## MGGA_C_M06

Minnesota M06 correlation functional

SCALE: real = 1.00000000E+000

  Scales this functional

_ALPHA_AB: real = 3.04966000E-003

  alpha_ab

_ALPHA_SS: real = 5.15088000E-003

  alpha_ss

_CAB0: real = 3.74153900E+000

  cab0

_CAB1: real = 2.18709800E+002

  cab1

_CAB2: real = -4.53125200E+002

  cab2

_CAB3: real = 2.93647900E+002

  cab3

_CAB4: real = -6.28747000E+001

  cab4

_CSS0: real = 5.09405500E-001

  css0

_CSS1: real = -1.49108500E+000

  css1

_CSS2: real = 1.72392200E+001

  css2

_CSS3: real = -3.85901800E+001

  css3

_CSS4: real = 2.84504400E+001

  css4

_DAB0: real = -2.74153900E+000

  dab0

_DAB1: real = -6.72011300E-001

  dab1

_DAB2: real = -7.93268800E-002

  dab2

_DAB3: real = 1.91868100E-003

  dab3

_DAB4: real = -2.03290200E-003

  dab4

_DAB5: real = 0.00000000E+000

  dab5

_DSS0: real = 4.90594500E-001

  dss0

_DSS1: real = -1.43734800E-001

  dss1

_DSS2: real = 2.35782400E-001

  dss2

_DSS3: real = 1.87101500E-003

  dss3

_DSS4: real = -3.78896300E-003

  dss4

_DSS5: real = 0.00000000E+000

  dss5

_FERMI_D_CNST: real = 1.00000000E-010

  Constant for the correction term similar to 10.1063/1.2800011

_GAMMA_AB: real = 3.10000000E-003

  gamma_ab

_GAMMA_SS: real = 6.00000000E-002

  gamma_ss

## MGGA_C_M06_2X

Minnesota M06-2X correlation functional

SCALE: real = 1.00000000E+000

  Scales this functional

_ALPHA_AB: real = 3.04966000E-003

  alpha_ab

_ALPHA_SS: real = 5.15088000E-003

  alpha_ss

_CAB0: real = 8.83359600E-001

  cab0

_CAB1: real = 3.35797200E+001

  cab1

_CAB2: real = -7.04354800E+001

  cab2

_CAB3: real = 4.97827100E+001

  cab3

_CAB4: real = -1.85289100E+001

  cab4

_CSS0: real = 3.09785500E-001

  css0

_CSS1: real = -5.52864200E+000

  css1

_CSS2: real = 1.34742000E+001

  css2

_CSS3: real = -3.21362300E+001

  css3

_CSS4: real = 2.84674200E+001

  css4

_DAB0: real = 1.16640400E-001

  dab0

_DAB1: real = -9.12084700E-002

  dab1

_DAB2: real = -6.72618900E-002

  dab2

_DAB3: real = 6.72058000E-005

  dab3

_DAB4: real = 8.44801100E-004

  dab4

_DAB5: real = 0.00000000E+000

  dab5

_DSS0: real = 6.90214500E-001

  dss0

_DSS1: real = 9.84720400E-002

  dss1

_DSS2: real = 2.21479700E-001

  dss2

_DSS3: real = -1.96826400E-003

  dss3

_DSS4: real = -6.77547900E-003

  dss4

_DSS5: real = 0.00000000E+000

  dss5

_FERMI_D_CNST: real = 1.00000000E-010

  Constant for the correction term similar to 10.1063/1.2800011

_GAMMA_AB: real = 3.10000000E-003

  gamma_ab

_GAMMA_SS: real = 6.00000000E-002

  gamma_ss

## MGGA_C_M06_HF

Minnesota M06-HF correlation functional

SCALE: real = 1.00000000E+000

  Scales this functional

_ALPHA_AB: real = 3.04966000E-003

  alpha_ab

_ALPHA_SS: real = 5.15088000E-003

  alpha_ss

_CAB0: real = 1.67463400E+000

  cab0

_CAB1: real = 5.73201700E+001

  cab1

_CAB2: real = 5.95541600E+001

  cab2

_CAB3: real = -2.31100700E+002

  cab3

_CAB4: real = 1.25519900E+002

  cab4

_CSS0: real = 1.02325400E-001

  css0

_CSS1: real = -2.45378300E+000

  css1

_CSS2: real = 2.91318000E+001

  css2

_CSS3: real = -3.49435800E+001

  css3

_CSS4: real = 2.31595500E+001

  css4

_DAB0: real = -6.74633800E-001

  dab0

_DAB1: real = -1.53400200E-001

  dab1

_DAB2: real = -9.02152100E-002

  dab2

_DAB3: real = -1.29203700E-003

  dab3

_DAB4: real = -2.35298300E-004

  dab4

_DAB5: real = 0.00000000E+000

  dab5

_DSS0: real = 8.97674600E-001

  dss0

_DSS1: real = -2.34583000E-001

  dss1

_DSS2: real = 2.36817300E-001

  dss2

_DSS3: real = -9.91389000E-004

  dss3

_DSS4: real = -1.14616500E-002

  dss4

_DSS5: real = 0.00000000E+000

  dss5

_FERMI_D_CNST: real = 1.00000000E-010

  Constant for the correction term similar to 10.1063/1.2800011

_GAMMA_AB: real = 3.10000000E-003

  gamma_ab

_GAMMA_SS: real = 6.00000000E-002

  gamma_ss

## MGGA_C_M06_L

Minnesota M06-L correlation functional

SCALE: real = 1.00000000E+000

  Scales this functional

_ALPHA_AB: real = 3.04966000E-003

  alpha_ab

_ALPHA_SS: real = 5.15088000E-003

  alpha_ss

_CAB0: real = 6.04237400E-001

  cab0

_CAB1: real = 1.77678300E+002

  cab1

_CAB2: real = -2.51325200E+002

  cab2

_CAB3: real = 7.63517300E+001

  cab3

_CAB4: real = -1.25569900E+001

  cab4

_CSS0: real = 5.34946600E-001

  css0

_CSS1: real = 5.39662000E-001

  css1

_CSS2: real = -3.16121700E+001

  css2

_CSS3: real = 5.14959200E+001

  css3

_CSS4: real = -2.91961300E+001

  css4

_DAB0: real = 3.95762600E-001

  dab0

_DAB1: real = -5.61454600E-001

  dab1

_DAB2: real = 1.40396300E-002

  dab2

_DAB3: real = 9.83144200E-004

  dab3

_DAB4: real = -3.57717600E-003

  dab4

_DAB5: real = 0.00000000E+000

  dab5

_DSS0: real = 4.65053400E-001

  dss0

_DSS1: real = 1.61758900E-001

  dss1

_DSS2: real = 1.83365700E-001

  dss2

_DSS3: real = 4.69210000E-004

  dss3

_DSS4: real = -4.99057300E-003

  dss4

_DSS5: real = 0.00000000E+000

  dss5

_FERMI_D_CNST: real = 1.00000000E-010

  Constant for the correction term similar to 10.1063/1.2800011

_GAMMA_AB: real = 3.10000000E-003

  gamma_ab

_GAMMA_SS: real = 6.00000000E-002

  gamma_ss

## MGGA_C_M06_SX

Minnesota M06-SX correlation functional

SCALE: real = 1.00000000E+000

  Scales this functional

_ALPHA_AB: real = 3.04966000E-003

  alpha_ab

_ALPHA_SS: real = 5.15088000E-003

  alpha_ss

_CAB0: real = 1.63738167E-001

  cab0

_CAB1: real = -4.36481171E-001

  cab1

_CAB2: real = -1.90232628E+000

  cab2

_CAB3: real = -1.42432903E+000

  cab3

_CAB4: real = -9.05909137E-001

  cab4

_CSS0: real = 1.17575011E+000

  css0

_CSS1: real = 6.58083497E-001

  css1

_CSS2: real = -2.78913775E+000

  css2

_CSS3: real = -1.18597602E+000

  css3

_CSS4: real = 1.16439928E+000

  css4

_DAB0: real = 7.40594620E-001

  dab0

_DAB1: real = 1.23306511E-002

  dab1

_DAB2: real = -1.88253422E-002

  dab2

_DAB3: real = 0.00000000E+000

  dab3

_DAB4: real = 0.00000000E+000

  dab4

_DAB5: real = 4.87276242E-004

  dab5

_DSS0: real = 8.17322574E-002

  dss0

_DSS1: real = -2.88531086E-002

  dss1

_DSS2: real = 9.05917735E-002

  dss2

_DSS3: real = 0.00000000E+000

  dss3

_DSS4: real = 0.00000000E+000

  dss4

_DSS5: real = -4.86297499E-004

  dss5

_FERMI_D_CNST: real = 1.00000000E-010

  Constant for the correction term similar to 10.1063/1.2800011

_GAMMA_AB: real = 3.10000000E-003

  gamma_ab

_GAMMA_SS: real = 6.00000000E-002

  gamma_ss

## MGGA_C_M08_HX

Minnesota M08 correlation functional

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = 1.00000000E+000

  a0

_A1: real = -4.06613870E-001

  a1

_A10: real = -1.12974030E+002

  a10

_A11: real = 3.36293120E+002

  a11

_A2: real = -3.32325300E+000

  a2

_A3: real = 1.55409800E+000

  a3

_A4: real = 4.42480330E+001

  a4

_A5: real = -8.43519300E+001

  a5

_A6: real = -1.19555810E+002

  a6

_A7: real = 3.91470810E+002

  a7

_A8: real = 1.83638510E+002

  a8

_A9: real = -6.32682230E+002

  a9

_B0: real = 1.38123340E+000

  b0

_B1: real = -2.46838060E+000

  b1

_B10: real = -4.34308130E+002

  b10

_B11: real = 5.66279640E+001

  b11

_B2: real = -1.19015010E+001

  b2

_B3: real = -5.41126670E+001

  b3

_B4: real = 1.00558460E+001

  b4

_B5: real = 1.48006870E+002

  b5

_B6: real = 1.15614200E+002

  b6

_B7: real = 2.55918150E+002

  b7

_B8: real = 2.13207720E+002

  b8

_B9: real = -4.84120670E+002

  b9

## MGGA_C_M08_SO

Minnesota M08-SO correlation functional

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = 1.00000000E+000

  a0

_A1: real = 0.00000000E+000

  a1

_A10: real = -1.96384250E+002

  a10

_A11: real = 1.18814590E+002

  a11

_A2: real = -3.99808860E+000

  a2

_A3: real = 1.29823400E+001

  a3

_A4: real = 1.01175070E+002

  a4

_A5: real = -8.95419840E+001

  a5

_A6: real = -3.56402420E+002

  a6

_A7: real = 2.06988030E+002

  a7

_A8: real = 4.60377800E+002

  a8

_A9: real = -2.45105590E+002

  a9

_B0: real = 1.00000000E+000

  b0

_B1: real = -4.41174030E+000

  b1

_B10: real = 5.66763000E+001

  b10

_B11: real = 3.16737460E+002

  b11

_B2: real = -6.41286220E+000

  b2

_B3: real = 4.75836350E+001

  b3

_B4: real = 1.86300530E+002

  b4

_B5: real = -1.28007840E+002

  b5

_B6: real = -5.53852580E+002

  b6

_B7: real = 1.38737270E+002

  b7

_B8: real = 4.16465370E+002

  b8

_B9: real = -2.66265770E+002

  b9

## MGGA_C_M11

Minnesota M11 correlation functional

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = 1.00000000E+000

  a0

_A1: real = 0.00000000E+000

  a1

_A10: real = -9.18410670E+000

  a10

_A11: real = 0.00000000E+000

  a11

_A2: real = -3.89332500E+000

  a2

_A3: real = -2.16884550E+000

  a3

_A4: real = 9.34972000E+000

  a4

_A5: real = -1.98451400E+001

  a5

_A6: real = 2.34552530E+000

  a6

_A7: real = 7.92465130E+001

  a7

_A8: real = 9.60427570E+000

  a8

_A9: real = -6.78567190E+001

  a9

_B0: real = 7.22397980E-001

  b0

_B1: real = 4.37305640E-001

  b1

_B10: real = -1.14598680E+002

  b10

_B11: real = 0.00000000E+000

  b11

_B2: real = -1.60888090E+001

  b2

_B3: real = -6.55424370E+001

  b3

_B4: real = 3.20572300E+001

  b4

_B5: real = 1.86178880E+002

  b5

_B6: real = 2.04834680E+001

  b6

_B7: real = -7.08537390E+001

  b7

_B8: real = 4.44839150E+001

  b8

_B9: real = -9.44847470E+001

  b9

## MGGA_C_M11_L

Minnesota M11-L correlation functional

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = 1.00000000E+000

  a0

_A1: real = 0.00000000E+000

  a1

_A10: real = 0.00000000E+000

  a10

_A11: real = 0.00000000E+000

  a11

_A2: real = 2.75088000E+000

  a2

_A3: real = -1.56228700E+001

  a3

_A4: real = 9.36338100E+000

  a4

_A5: real = 2.14102400E+001

  a5

_A6: real = -1.42497500E+001

  a6

_A7: real = -1.13471200E+001

  a7

_A8: real = 1.02236500E+001

  a8

_A9: real = 0.00000000E+000

  a9

_B0: real = 1.00000000E+000

  b0

_B1: real = -9.08206000E+000

  b1

_B10: real = 0.00000000E+000

  b10

_B11: real = 0.00000000E+000

  b11

_B2: real = 6.13468200E+000

  b2

_B3: real = -1.33321600E+001

  b3

_B4: real = -1.46411500E+001

  b4

_B5: real = 1.71314300E+001

  b5

_B6: real = 2.48073800E+000

  b6

_B7: real = -1.00703600E+001

  b7

_B8: real = -1.11752100E-001

  b8

_B9: real = 0.00000000E+000

  b9

## MGGA_C_MN12_L

Minnesota MN12-L correlation functional

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = 8.84461000E-001

  a0

_A1: real = -2.20227900E-001

  a1

_A10: real = 0.00000000E+000

  a10

_A11: real = 0.00000000E+000

  a11

_A2: real = 5.70137200E+000

  a2

_A3: real = -2.56237800E+000

  a3

_A4: real = -9.64682700E-001

  a4

_A5: real = 1.98218300E-001

  a5

_A6: real = 1.01997600E+001

  a6

_A7: real = 9.78935200E-001

  a7

_A8: real = -1.51272200E+000

  a8

_A9: real = 0.00000000E+000

  a9

_B0: real = 5.32394800E-001

  b0

_B1: real = -5.83190900E+000

  b1

_B10: real = 0.00000000E+000

  b10

_B11: real = 0.00000000E+000

  b11

_B2: real = 3.88238600E+000

  b2

_B3: real = 5.87848800E+000

  b3

_B4: real = 1.49322800E+001

  b4

_B5: real = -1.37463600E+001

  b5

_B6: real = -8.49232700E+000

  b6

_B7: real = -2.48654800E+000

  b7

_B8: real = -1.82234600E+001

  b8

_B9: real = 0.00000000E+000

  b9

## MGGA_C_MN12_SX

Minnesota MN12-SX correlation functional

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = 7.17116100E-001

  a0

_A1: real = -2.38091400E+000

  a1

_A10: real = 0.00000000E+000

  a10

_A11: real = 0.00000000E+000

  a11

_A2: real = 5.79356500E+000

  a2

_A3: real = -1.24362400E+000

  a3

_A4: real = 1.36492000E+001

  a4

_A5: real = -2.11081200E+001

  a5

_A6: real = -1.59876700E+001

  a6

_A7: real = 1.42920800E+001

  a7

_A8: real = 6.14919100E+000

  a8

_A9: real = 0.00000000E+000

  a9

_B0: real = 4.66369900E-001

  b0

_B1: real = -9.11068500E+000

  b1

_B10: real = 0.00000000E+000

  b10

_B11: real = 0.00000000E+000

  b11

_B2: real = 8.70505100E+000

  b2

_B3: real = -1.81394900E+000

  b3

_B4: real = -4.14721100E-001

  b4

_B5: real = -1.02152700E+001

  b5

_B6: real = 8.24027000E-001

  b6

_B7: real = 4.99381500E+000

  b7

_B8: real = -2.56393000E+001

  b8

_B9: real = 0.00000000E+000

  b9

## MGGA_C_MN15

Minnesota MN15 correlation functional

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = 1.09325075E+000

  a0

_A1: real = -2.69735037E-001

  a1

_A10: real = 0.00000000E+000

  a10

_A11: real = 0.00000000E+000

  a11

_A2: real = 6.36899761E+000

  a2

_A3: real = -2.45337101E-001

  a3

_A4: real = -1.58710344E+000

  a4

_A5: real = 1.24698862E-001

  a5

_A6: real = 1.60581986E+000

  a6

_A7: real = 4.66206031E-001

  a7

_A8: real = 3.48497865E+000

  a8

_A9: real = 0.00000000E+000

  a9

_B0: real = 1.42742499E+000

  b0

_B1: real = -3.57883682E+000

  b1

_B10: real = 0.00000000E+000

  b10

_B11: real = 0.00000000E+000

  b11

_B2: real = 7.39872755E+000

  b2

_B3: real = 3.92781056E+000

  b3

_B4: real = 2.78980464E+000

  b4

_B5: real = 4.98832046E+000

  b5

_B6: real = 3.07946432E+000

  b6

_B7: real = 3.52163686E+000

  b7

_B8: real = 4.76967199E+000

  b8

_B9: real = 0.00000000E+000

  b9

## MGGA_C_MN15_L

Minnesota MN15-L correlation functional

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = 9.52058087E-001

  a0

_A1: real = -7.56954364E-001

  a1

_A10: real = 0.00000000E+000

  a10

_A11: real = 0.00000000E+000

  a11

_A2: real = 5.67739609E+000

  a2

_A3: real = -5.01710478E+000

  a3

_A4: real = -5.10654071E+000

  a4

_A5: real = -4.81205333E+000

  a5

_A6: real = 3.39764009E+000

  a6

_A7: real = 1.98004152E+000

  a7

_A8: real = 1.01231046E+001

  a8

_A9: real = 0.00000000E+000

  a9

_B0: real = 8.19504932E-001

  b0

_B1: real = -7.68935891E+000

  b1

_B10: real = 0.00000000E+000

  b10

_B11: real = 0.00000000E+000

  b11

_B2: real = -7.05326630E-001

  b2

_B3: real = -6.00096421E-001

  b3

_B4: real = 1.10333253E+001

  b4

_B5: real = 5.86196934E+000

  b5

_B6: real = 8.91386547E+000

  b6

_B7: real = 5.74529876E+000

  b7

_B8: real = 4.25488084E+000

  b8

_B9: real = 0.00000000E+000

  b9

## MGGA_C_PKZB

Perdew, Kurth, Zupan, and Blaha

SCALE: real = 1.00000000E+000

  Scales this functional

## MGGA_C_R2SCAN

Re-regularized SCAN correlation by Furness et al

SCALE: real = 1.00000000E+000

  Scales this functional

_ETA: real = 1.00000000E-003

  Regularization parameter

## MGGA_C_R2SCAN01

Re-regularized SCAN correlation with larger value for eta

SCALE: real = 1.00000000E+000

  Scales this functional

_ETA: real = 1.00000000E-002

  Regularization parameter

## MGGA_C_R2SCANL

Deorbitalized re-regularized SCAN (r2SCAN-L) correlation

SCALE: real = 1.00000000E+000

  Scales this functional

_A: real = 1.78472000E+000

  pc07 a

_B: real = 2.58304000E-001

  pc07 b

## MGGA_C_REVM06

Revised Minnesota M06 correlation functional

SCALE: real = 1.00000000E+000

  Scales this functional

_ALPHA_AB: real = 3.04966000E-003

  alpha_ab

_ALPHA_SS: real = 5.15088000E-003

  alpha_ss

_CAB0: real = 1.22240160E+000

  cab0

_CAB1: real = 6.61390734E-001

  cab1

_CAB2: real = -1.88458104E+000

  cab2

_CAB3: real = -2.78036057E+000

  cab3

_CAB4: real = -3.06857934E+000

  cab4

_CSS0: real = 9.01722458E-001

  css0

_CSS1: real = 2.07999183E-001

  css1

_CSS2: real = -1.82374756E+000

  css2

_CSS3: real = -1.38443043E+000

  css3

_CSS4: real = -4.42325338E-001

  css4

_DAB0: real = -3.39066672E-001

  dab0

_DAB1: real = 3.79015638E-003

  dab1

_DAB2: real = -2.76248598E-002

  dab2

_DAB3: real = 0.00000000E+000

  dab3

_DAB4: real = 0.00000000E+000

  dab4

_DAB5: real = 4.07628516E-004

  dab5

_DSS0: real = -1.46709590E-001

  dss0

_DSS1: real = -1.83218701E-004

  dss1

_DSS2: real = 8.48437243E-002

  dss2

_DSS3: real = 0.00000000E+000

  dss3

_DSS4: real = 0.00000000E+000

  dss4

_DSS5: real = 2.28067717E-004

  dss5

_FERMI_D_CNST: real = 1.00000000E-010

  Constant for the correction term similar to 10.1063/1.2800011

_GAMMA_AB: real = 3.10000000E-003

  gamma_ab

_GAMMA_SS: real = 6.00000000E-002

  gamma_ss

## MGGA_C_REVM06_L

Minnesota revM06-L correlation functional

SCALE: real = 1.00000000E+000

  Scales this functional

_ALPHA_AB: real = 3.04966000E-003

  alpha_ab

_ALPHA_SS: real = 5.15088000E-003

  alpha_ss

_CAB0: real = 3.44360696E-001

  cab0

_CAB1: real = -5.57080242E-001

  cab1

_CAB2: real = -2.00982116E+000

  cab2

_CAB3: real = -1.85764189E+000

  cab3

_CAB4: real = -1.07663986E+000

  cab4

_CSS0: real = 1.22765975E+000

  css0

_CSS1: real = 8.55201283E-001

  css1

_CSS2: real = -3.11334668E+000

  css2

_CSS3: real = -2.23967803E+000

  css3

_CSS4: real = 3.54638962E-001

  css4

_DAB0: real = 4.00714600E-001

  dab0

_DAB1: real = 1.57965690E-002

  dab1

_DAB2: real = -3.26809840E-002

  dab2

_DAB3: real = 0.00000000E+000

  dab3

_DAB4: real = 0.00000000E+000

  dab4

_DAB5: real = 1.26013200E-003

  dab5

_DSS0: real = -5.38821292E-001

  dss0

_DSS1: real = -2.82960300E-002

  dss1

_DSS2: real = 2.38896960E-002

  dss2

_DSS3: real = 0.00000000E+000

  dss3

_DSS4: real = 0.00000000E+000

  dss4

_DSS5: real = -2.43790200E-003

  dss5

_FERMI_D_CNST: real = 1.00000000E-010

  Constant for the correction term similar to 10.1063/1.2800011

_GAMMA_AB: real = 3.10000000E-003

  gamma_ab

_GAMMA_SS: real = 6.00000000E-002

  gamma_ss

## MGGA_C_REVM11

Revised Minnesota M11 correlation functional

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = 1.00000000E+000

  a0

_A1: real = 0.00000000E+000

  a1

_A10: real = 0.00000000E+000

  a10

_A11: real = 0.00000000E+000

  a11

_A2: real = -7.86021298E-001

  a2

_A3: real = -5.11325854E+000

  a3

_A4: real = -4.07164889E+000

  a4

_A5: real = 1.58064212E+000

  a5

_A6: real = 8.41356876E+000

  a6

_A7: real = 0.00000000E+000

  a7

_A8: real = 0.00000000E+000

  a8

_A9: real = 0.00000000E+000

  a9

_B0: real = 9.73283902E-001

  b0

_B1: real = -2.16744504E+000

  b1

_B10: real = 0.00000000E+000

  b10

_B11: real = 0.00000000E+000

  b11

_B2: real = -9.33183246E+000

  b2

_B3: real = -1.29399607E+001

  b3

_B4: real = -2.21293207E+000

  b4

_B5: real = -2.95085491E+000

  b5

_B6: real = -1.50663194E+000

  b6

_B7: real = 0.00000000E+000

  b7

_B8: real = 0.00000000E+000

  b8

_B9: real = 0.00000000E+000

  b9

## MGGA_C_REVSCAN

revised SCAN

SCALE: real = 1.00000000E+000

  Scales this functional

## MGGA_C_REVSCAN_VV10

REVSCAN + VV10 correlation

SCALE: real = 1.00000000E+000

  Scales this functional

## MGGA_C_REVTM

revised Tao and Mo 2016 exchange

SCALE: real = 1.00000000E+000

  Scales this functional

_C0_C0: real = 0.00000000E+000

  C0_c0

_C0_C1: real = 1.00000000E-001

  C0_c1

_C0_C2: real = 3.20000000E-001

  C0_c2

_C0_C3: real = 0.00000000E+000

  C0_c3

_D: real = 2.80000000E+000

  d

## MGGA_C_REVTPSS

revised TPSS correlation

SCALE: real = 1.00000000E+000

  Scales this functional

_C0_C0: real = 5.90000000E-001

  C0_c0

_C0_C1: real = 9.26900000E-001

  C0_c1

_C0_C2: real = 6.22500000E-001

  C0_c2

_C0_C3: real = 2.15400000E+000

  C0_c3

_D: real = 2.80000000E+000

  d

## MGGA_C_RMGGAC

Revised correlation energy for MGGAC exchange functional

SCALE: real = 1.00000000E+000

  Scales this functional

## MGGA_C_RPPSCAN

r++SCAN: rSCAN with uniform density limit and coordinate scaling behavior

SCALE: real = 1.00000000E+000

  Scales this functional

_ETA: real = 1.00000000E-003

  Regularization parameter

## MGGA_C_RREGTM

Revised regTM correlation by Jana et al

SCALE: real = 1.00000000E+000

  Scales this functional

## MGGA_C_RSCAN

Regularized SCAN correlation by Bartok and Yates

SCALE: real = 1.00000000E+000

  Scales this functional

## MGGA_C_SCAN

SCAN correlation of Sun, Ruzsinszky, and Perdew

SCALE: real = 1.00000000E+000

  Scales this functional

## MGGA_C_SCANL

Deorbitalized SCAN (SCAN-L) correlation

SCALE: real = 1.00000000E+000

  Scales this functional

_A: real = 1.78472000E+000

  pc07 a

_B: real = 2.58304000E-001

  pc07 b

## MGGA_C_SCANL_RVV10

SCAN-L + rVV10 correlation

SCALE: real = 1.00000000E+000

  Scales this functional

## MGGA_C_SCANL_VV10

SCAN-L + VV10 correlation

SCALE: real = 1.00000000E+000

  Scales this functional

## MGGA_C_SCAN_RVV10

SCAN + rVV10 correlation

SCALE: real = 1.00000000E+000

  Scales this functional

## MGGA_C_SCAN_VV10

SCAN + VV10 correlation

SCALE: real = 1.00000000E+000

  Scales this functional

## MGGA_C_TM

Tao and Mo 2016 correlation

SCALE: real = 1.00000000E+000

  Scales this functional

_BETA: real = 6.67245506E-002

  beta

_C0_C0: real = 0.00000000E+000

  C0_c0

_C0_C1: real = 1.00000000E-001

  C0_c1

_C0_C2: real = 3.20000000E-001

  C0_c2

_C0_C3: real = 0.00000000E+000

  C0_c3

_D: real = 2.80000000E+000

  d

## MGGA_C_TPSS

Tao, Perdew, Staroverov & Scuseria

SCALE: real = 1.00000000E+000

  Scales this functional

_BETA: real = 6.67245506E-002

  beta

_C0_C0: real = 5.30000000E-001

  C0_c0

_C0_C1: real = 8.70000000E-001

  C0_c1

_C0_C2: real = 5.00000000E-001

  C0_c2

_C0_C3: real = 2.26000000E+000

  C0_c3

_D: real = 2.80000000E+000

  d

## MGGA_C_TPSSLOC

Semilocal dynamical correlation

SCALE: real = 1.00000000E+000

  Scales this functional

## MGGA_C_VSXC

VSXC (correlation part)

SCALE: real = 1.00000000E+000

  Scales this functional

_ALPHA_OS: real = 3.04966000E-003

  opposite-spin alpha

_ALPHA_SS: real = 5.15088000E-003

  same-spin alpha

_DAB0: real = 7.03501000E-001

  opposite-spin a parameter

_DAB1: real = 7.69457400E-003

  opposite-spin b parameter

_DAB2: real = 5.15276500E-002

  opposite-spin c parameter

_DAB3: real = 3.39430800E-005

  opposite-spin d parameter

_DAB4: real = -1.26942000E-003

  opposite-spin e parameter

_DAB5: real = 1.29611800E-003

  opposite-spin f parameter

_DSS0: real = 3.27091200E-001

  same-spin a parameter

_DSS1: real = -3.22891500E-002

  same-spin b parameter

_DSS2: real = -2.94240600E-002

  same-spin c parameter

_DSS3: real = 2.13422200E-003

  same-spin d parameter

_DSS4: real = -5.45155900E-003

  same-spin e parameter

_DSS5: real = 1.57757500E-002

  same-spin f parameter

## MGGA_K_CSK1

mGGA-rev functional by Cancio, Stewart, and Kuna (a=1)

SCALE: real = 1.00000000E+000

  Scales this functional

_A: real = 1.00000000E+000

  exponent used in the interpolation

## MGGA_K_CSK4

mGGA-rev functional by Cancio, Stewart, and Kuna (a=4)

SCALE: real = 1.00000000E+000

  Scales this functional

_A: real = 4.00000000E+000

  exponent used in the interpolation

## MGGA_K_CSK_LOC1

mGGAloc-rev functional by Cancio, Stewart, and Kuna (a=1)

SCALE: real = 1.00000000E+000

  Scales this functional

_A: real = 1.00000000E+000

  exponent used in the interpolation

_CP: real = -2.75000000E-001

  coefficient of the p term

_CQ: real = 2.89500000E+000

  coefficient of the q term

## MGGA_K_CSK_LOC4

mGGAloc-rev functional by Cancio, Stewart, and Kuna (a=4)

SCALE: real = 1.00000000E+000

  Scales this functional

_A: real = 4.00000000E+000

  exponent used in the interpolation

_CP: real = -2.75000000E-001

  coefficient of the p term

_CQ: real = 2.89500000E+000

  coefficient of the q term

## MGGA_K_GEA2

Second-order gradient expansion

SCALE: real = 1.00000000E+000

  Scales this functional

## MGGA_K_GEA4

Fourth-order gradient expansion

SCALE: real = 1.00000000E+000

  Scales this functional

## MGGA_K_L04

L0.4 by Laricchia et al

SCALE: real = 1.00000000E+000

  Scales this functional

_KAPPA: real = 4.02000000E-001

  kappa parameter

## MGGA_K_L06

L0.6 by Laricchia et al

SCALE: real = 1.00000000E+000

  Scales this functional

_KAPPA: real = 6.23000000E-001

  kappa parameter

## MGGA_K_PC07

Perdew and Constantin 2007

SCALE: real = 1.00000000E+000

  Scales this functional

_A: real = 5.38900000E-001

  a

_B: real = 3.00000000E+000

  b

## MGGA_K_PC07_OPT

Reoptimized PC07 by Mejia-Rodriguez and Trickey

SCALE: real = 1.00000000E+000

  Scales this functional

_A: real = 1.78472000E+000

  a

_B: real = 2.58304000E-001

  b

## MGGA_K_PGSL025

PGSL025 (Pauli-Gaussian) functional by Constantin, Fabiano, and Della Sala

SCALE: real = 1.00000000E+000

  Scales this functional

_BETA: real = 2.50000000E-001

  Coefficient of Laplacian term

_MU: real = 1.48148148E+000

  Prefactor in exponent

## MGGA_K_RDA

Reduced derivative approximation by Karasiev et al

SCALE: real = 1.00000000E+000

  Scales this functional

_A: real = 4.64766200E+001

  a

_A0: real = 5.06160000E-001

  A0

_A1: real = 3.04121000E+000

  A1

_A2: real = -3.45670000E-001

  A2

_A3: real = -1.89738000E+000

  A3

_B: real = 1.88065800E+001

  b

_BETA1: real = 1.29691000E+000

  beta1

_BETA2: real = 5.61840000E-001

  beta2

_BETA3: real = 2.19440000E-001

  beta3

_C: real = -9.03460000E-001

  c

## MGGA_XC_B97M_V

B97M-V exchange-correlation functional

SCALE: real = 1.00000000E+000

  Scales this functional

## MGGA_XC_CC06

Cancio and Chou 2006

SCALE: real = 1.00000000E+000

  Scales this functional

## MGGA_XC_HLE17

high local exchange 2017

SCALE: real = 1.00000000E+000

  Scales this functional

## MGGA_XC_LP90

Lee & Parr, Eq. (56)

SCALE: real = 1.00000000E+000

  Scales this functional

## MGGA_XC_OTPSS_D

oTPSS-D functional of Goerigk and Grimme

SCALE: real = 1.00000000E+000

  Scales this functional

## MGGA_XC_TPSSLYP1W

TPSSLYP1W

SCALE: real = 1.00000000E+000

  Scales this functional

## MGGA_XC_ZLP

Zhao, Levy & Parr, Eq. (21)

SCALE: real = 1.00000000E+000

  Scales this functional

## MGGA_X_2D_JS17

JS17 meta-GGA for 2D

SCALE: real = 1.00000000E+000

  Scales this functional

## MGGA_X_2D_PRHG07

Pittalis-Rasanen-Helbig-Gross 2007

SCALE: real = 1.00000000E+000

  Scales this functional

## MGGA_X_2D_PRHG07_PRP10

PRHG07 with Pittalis-Rasanen-Proetto 2010 correction

SCALE: real = 1.00000000E+000

  Scales this functional

## MGGA_X_B00

Becke 2000

SCALE: real = 1.00000000E+000

  Scales this functional

_AT: real = 9.28000000E-001

  at

_GAMMA: real = 1.00000000E+000

  gamma

## MGGA_X_BJ06

Becke & Johnson 06

C: real = 1.00000000E+000

  This parameter involves an average over the unit cell and must be calculated by the calling program.

SCALE: real = 1.00000000E+000

  Scales this functional

_ALPHA: real = 0.00000000E+000

  alpha = 0 for BJ06 and 1 for RPP

## MGGA_X_BLOC

functional with balanced localization

SCALE: real = 1.00000000E+000

  Scales this functional

_B: real = 4.00000000E-001

  b

_BLOC_A: real = 4.00000000E+000

  BLOC_a

_BLOC_B: real = -3.30000000E+000

  BLOC_b

_C: real = 1.59096000E+000

  c

_E: real = 1.53700000E+000

  e

_KAPPA: real = 8.04000000E-001

  Asymptotic value of the enhancement function

_MU: real = 2.19510000E-001

  Coefficient of the 2nd order expansion

## MGGA_X_BR89

Becke-Roussel 89, gamma = 0.8

SCALE: real = 1.00000000E+000

  Scales this functional

_AT: real = 0.00000000E+000

  at

_GAMMA: real = 8.00000000E-001

  gamma

## MGGA_X_BR89_1

Becke-Roussel 89, gamma = 1.0

SCALE: real = 1.00000000E+000

  Scales this functional

_AT: real = 0.00000000E+000

  at

_GAMMA: real = 1.00000000E+000

  gamma

## MGGA_X_BR89_EXPLICIT

Becke-Roussel 89 with an explicit inversion of x(y), gamma = 0.8

SCALE: real = 1.00000000E+000

  Scales this functional

_GAMMA: real = 8.00000000E-001

  gamma

## MGGA_X_BR89_EXPLICIT_1

Becke-Roussel 89 with an explicit inversion of x(y), gamma = 1.0

SCALE: real = 1.00000000E+000

  Scales this functional

_GAMMA: real = 1.00000000E+000

  gamma

## MGGA_X_EDMGGA

Tao 2001

SCALE: real = 1.00000000E+000

  Scales this functional

## MGGA_X_FT98

Filatov and Thiel 1998 meta-GGA exchange

SCALE: real = 1.00000000E+000

  Scales this functional

_A: real = 5.28014000E-003

  a

_A1: real = 2.81604900E+000

  a1

_A2: real = 8.79058000E-001

  a2

_B: real = 3.90453900E-005

  b

_B1: real = 3.98773000E-001

  b1

_B2: real = 6.63641380E+001

  b2

## MGGA_X_GDME_0

Generalized density-matrix with a=0

SCALE: real = 1.00000000E+000

  Scales this functional

_A: real = 0.00000000E+000

  center of the s expansion of density-matrix

_AA: real = 7.06858347E+000

  parameter of the first (LDA) term

_BB: real = 9.16297857E+000

  parameter of the correction term

## MGGA_X_GDME_KOS

Generalized density-matrix with a=0.00638

SCALE: real = 1.00000000E+000

  Scales this functional

_A: real = 6.38000000E-003

  center of the s expansion of density-matrix

_AA: real = 7.06858347E+000

  parameter of the first (LDA) term

_BB: real = 9.16297857E+000

  parameter of the correction term

## MGGA_X_GDME_NV

Generalized density-matrix with a=1/2

SCALE: real = 1.00000000E+000

  Scales this functional

_A: real = 5.00000000E-001

  center of the s expansion of density-matrix

_AA: real = 7.06858347E+000

  parameter of the first (LDA) term

_BB: real = 9.16297857E+000

  parameter of the correction term

## MGGA_X_GDME_VT

Varied-terms (VT) mGGA of Koehl, Odom, and Scuseria

SCALE: real = 1.00000000E+000

  Scales this functional

_A: real = 0.00000000E+000

  center of the s expansion of density-matrix

_AA: real = 7.31275000E+000

  parameter of the first (LDA) term

_BB: real = 5.43182000E+000

  parameter of the correction term

## MGGA_X_GVT4

GVT4 (X part of VSXC)

SCALE: real = 1.00000000E+000

  Scales this functional

## MGGA_X_GX

GX functional of Loos

SCALE: real = 1.00000000E+000

  Scales this functional

_ALPHAINF: real = 8.52000000E-001

  alphainf

_C0: real = 8.27411000E-001

  c0

_C1: real = -6.43560000E-001

  c1

## MGGA_X_HLTA

Half-and-half meta-LDAized LDA exchange by Lehtola and Marques

SCALE: real = 1.00000000E+000

  Scales this functional

_LTAFRAC: real = 5.00000000E-001

  Fraction of LTA density

## MGGA_X_JK

Jemmer-Knowles meta-GGA exchange

SCALE: real = 1.00000000E+000

  Scales this functional

_BETA: real = 5.86000000E-002

  beta/X_FACTOR_C is the coefficient of the gradient expansion

_GAMMA: real = 6.00000000E+000

  gamma should be 6 to get the right asymptotics of Ex

## MGGA_X_LTA

Local tau approximation

SCALE: real = 1.00000000E+000

  Scales this functional

_LTAFRAC: real = 1.00000000E+000

  Fraction of LTA density

## MGGA_X_M06_L

Minnesota M06-L exchange functional

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = 3.98775600E-001

  _a0 parameter

_A1: real = 2.54821900E-001

  _a1 parameter

_A10: real = 3.42181400E+001

  _a10 parameter

_A11: real = -9.04976200E+000

  _a11 parameter

_A2: real = 3.92399400E-001

  _a2 parameter

_A3: real = -2.10365500E+000

  _a3 parameter

_A4: real = -6.30214700E+000

  _a4 parameter

_A5: real = 1.09761500E+001

  _a5 parameter

_A6: real = 3.09727300E+001

  _a6 parameter

_A7: real = -2.31848900E+001

  _a7 parameter

_A8: real = -5.67348000E+001

  _a8 parameter

_A9: real = 2.16036400E+001

  _a9 parameter

_D0: real = 6.01224400E-001

  _d0 parameter

_D1: real = 4.74882200E-003

  _d1 parameter

_D2: real = -8.63510800E-003

  _d2 parameter

_D3: real = -9.30806200E-006

  _d3 parameter

_D4: real = 4.48281100E-005

  _d4 parameter

_D5: real = 0.00000000E+000

  _d5 parameter

## MGGA_X_M11_L

Minnesota M11-L exchange functional

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = 8.12113100E-001

  a0 parameter

_A1: real = 1.73812400E+001

  a1 parameter

_A10: real = 0.00000000E+000

  a10 parameter

_A11: real = 0.00000000E+000

  a11 parameter

_A2: real = 1.15400700E+000

  a2 parameter

_A3: real = 6.86955600E+001

  a3 parameter

_A4: real = 1.01686400E+002

  a4 parameter

_A5: real = -5.88746700E+000

  a5 parameter

_A6: real = 4.51740900E+001

  a6 parameter

_A7: real = -2.77314900E+000

  a7 parameter

_A8: real = -2.61721100E+001

  a8 parameter

_A9: real = 0.00000000E+000

  a9 parameter

_B0: real = 1.87886900E-001

  b0 parameter

_B1: real = -1.65387700E+001

  b1 parameter

_B10: real = 0.00000000E+000

  b10 parameter

_B11: real = 0.00000000E+000

  b11 parameter

_B2: real = 6.75575300E-001

  b2 parameter

_B3: real = -7.56757200E+001

  b3 parameter

_B4: real = -1.04027200E+002

  b4 parameter

_B5: real = 1.83185300E+001

  b5 parameter

_B6: real = -5.57335200E+001

  b6 parameter

_B7: real = -3.52021000E+000

  b7 parameter

_B8: real = 3.72427600E+001

  b8 parameter

_B9: real = 0.00000000E+000

  b9 parameter

_C0: real = -4.38661500E-001

  c0 parameter

_C1: real = -1.21401600E+002

  c1 parameter

_C10: real = 0.00000000E+000

  c10 parameter

_C11: real = 0.00000000E+000

  c11 parameter

_C2: real = -1.39357300E+002

  c2 parameter

_C3: real = -2.04664900E+000

  c3 parameter

_C4: real = 2.80409800E+001

  c4 parameter

_C5: real = -1.31225800E+001

  c5 parameter

_C6: real = -6.36181900E+000

  c6 parameter

_C7: real = -8.05575800E-001

  c7 parameter

_C8: real = 3.73655100E+000

  c8 parameter

_C9: real = 0.00000000E+000

  c9 parameter

_D0: real = 1.43866200E+000

  d0 parameter

_D1: real = 1.20946500E+002

  d1 parameter

_D10: real = 0.00000000E+000

  d10 parameter

_D11: real = 0.00000000E+000

  d11 parameter

_D2: real = 1.32825200E+002

  d2 parameter

_D3: real = 1.29635500E+001

  d3 parameter

_D4: real = 5.85486600E+000

  d4 parameter

_D5: real = -3.37816200E+000

  d5 parameter

_D6: real = -4.42339300E+001

  d6 parameter

_D7: real = 6.84447500E+000

  d7 parameter

_D8: real = 1.94954100E+001

  d8 parameter

_D9: real = 0.00000000E+000

  d9 parameter

_OMEGA: real = 2.50000000E-001

  range separation

## MGGA_X_MBEEF

mBEEF exchange

SCALE: real = 1.00000000E+000

  Scales this functional

## MGGA_X_MBEEFVDW

mBEEF-vdW exchange

SCALE: real = 1.00000000E+000

  Scales this functional

## MGGA_X_MBR

modified Becke-Roussel by Patra et al

SCALE: real = 1.00000000E+000

  Scales this functional

_BETA: real = 2.00000000E+001

  beta

_GAMMA: real = 1.00000000E+000

  gamma

_LAMBDA: real = 8.77000000E-001

  lambda

## MGGA_X_MBRXC_BG

Modified Becke-Roussel for band gaps - cuspless hole

SCALE: real = 1.00000000E+000

  Scales this functional

## MGGA_X_MBRXH_BG

Modified Becke-Roussel for band gaps - hydrogen hole

SCALE: real = 1.00000000E+000

  Scales this functional

## MGGA_X_MCML

MCML exchange

SCALE: real = 1.00000000E+000

  Scales this functional

## MGGA_X_MGGAC

MGGAC exchange of Patra et al

SCALE: real = 1.00000000E+000

  Scales this functional

## MGGA_X_MK00

Exchange for accurate virtual orbital energies

SCALE: real = 1.00000000E+000

  Scales this functional

_PREFACTOR: real = 8.00000000E-001

  Prefactor that multiplies functional

## MGGA_X_MK00B

Exchange for accurate virtual orbital energies (v. B)

SCALE: real = 1.00000000E+000

  Scales this functional

## MGGA_X_MN12_L

Minnesota MN12-L exchange functional

SCALE: real = 1.00000000E+000

  Scales this functional

_CC000: real = 6.73598100E-001

  CC000

_CC001: real = -2.27059800E+000

  CC001

_CC002: real = -2.61371200E+000

  CC002

_CC003: real = 3.99360900E+000

  CC003

_CC004: real = 4.63557500E+000

  CC004

_CC005: real = 1.25067600E+000

  CC005

_CC010: real = 8.44492000E-001

  CC010

_CC011: real = -1.30117300E+001

  CC011

_CC012: real = -1.77773000E+001

  CC012

_CC013: real = -4.62721100E+000

  CC013

_CC014: real = 5.97660500E+000

  CC014

_CC020: real = 1.14289700E+000

  CC020

_CC021: real = -2.04022600E+001

  CC021

_CC022: real = -2.38284300E+001

  CC022

_CC023: real = 7.11910900E+000

  CC023

_CC030: real = -2.33572600E+001

  CC030

_CC031: real = -1.62263300E+001

  CC031

_CC032: real = 1.48273200E+001

  CC032

_CC100: real = 1.44928500E+000

  CC100

_CC101: real = 1.02059800E+001

  CC101

_CC102: real = 4.40745000E+000

  CC102

_CC103: real = -2.00819300E+001

  CC103

_CC104: real = -1.25356100E+001

  CC104

_CC110: real = -5.43503100E+000

  CC110

_CC111: real = 1.65673600E+001

  CC111

_CC112: real = 2.00022900E+001

  CC112

_CC113: real = -2.51310500E+000

  CC113

_CC120: real = 9.65843600E+000

  CC120

_CC121: real = -3.82528100E+000

  CC121

_CC122: real = -2.50000000E+001

  CC122

_CC200: real = -2.07008000E+000

  CC200

_CC201: real = -9.95191300E+000

  CC201

_CC202: real = 8.73121100E-001

  CC202

_CC203: real = 2.21089100E+001

  CC203

_CC210: real = 8.82263300E+000

  CC210

_CC211: real = 2.49994900E+001

  CC211

_CC212: real = 2.50000000E+001

  CC212

_CC300: real = 6.85169300E-001

  CC300

_CC301: real = -7.40694800E-002

  CC301

_CC302: real = -6.78800000E-001

  CC302

## MGGA_X_MN15_L

Minnesota MN15-L exchange functional

SCALE: real = 1.00000000E+000

  Scales this functional

_CC000: real = 6.70864162E-001

  CC000

_CC001: real = -8.22003903E-001

  CC001

_CC002: real = -1.02240705E+000

  CC002

_CC003: real = 1.68946099E+000

  CC003

_CC004: real = -5.62032000E-003

  CC004

_CC005: real = -1.10293849E-001

  CC005

_CC010: real = 9.72245178E-001

  CC010

_CC011: real = -6.69764199E+000

  CC011

_CC012: real = -4.32281450E+000

  CC012

_CC013: real = -6.78664138E+000

  CC013

_CC014: real = -5.68746146E+000

  CC014

_CC020: real = 9.41964382E+000

  CC020

_CC021: real = 1.18393941E+001

  CC021

_CC022: real = 5.08695131E+000

  CC022

_CC023: real = 4.30236995E+000

  CC023

_CC030: real = -8.07344065E+000

  CC030

_CC031: real = 2.42998898E+000

  CC031

_CC032: real = 1.10948570E+001

  CC032

_CC100: real = 1.24733391E+000

  CC100

_CC101: real = 3.70048529E+000

  CC101

_CC102: real = 8.67791614E-001

  CC102

_CC103: real = -5.91190518E-001

  CC103

_CC104: real = -2.95305435E-001

  CC104

_CC110: real = -5.82575915E+000

  CC110

_CC111: real = 2.53753220E+000

  CC111

_CC112: real = 3.14339093E+000

  CC112

_CC113: real = 2.93912633E+000

  CC113

_CC120: real = 5.99342114E-001

  CC120

_CC121: real = 2.24170274E+000

  CC121

_CC122: real = 2.03571384E+000

  CC122

_CC200: real = -1.52534404E+000

  CC200

_CC201: real = -2.32587569E+000

  CC201

_CC202: real = 1.14194066E+000

  CC202

_CC203: real = -1.56316503E+000

  CC203

_CC210: real = 7.88203287E+000

  CC210

_CC211: real = 1.19340068E+001

  CC211

_CC212: real = 9.85292830E+000

  CC212

_CC300: real = 5.84030245E-001

  CC300

_CC301: real = -7.20941131E-001

  CC301

_CC302: real = -2.83603708E+000

  CC302

## MGGA_X_MODTPSS

Modified Tao, Perdew, Staroverov & Scuseria

SCALE: real = 1.00000000E+000

  Scales this functional

_B: real = 4.00000000E-001

  b

_BLOC_A: real = 2.00000000E+000

  BLOC_a

_BLOC_B: real = 0.00000000E+000

  BLOC_b

_C: real = 1.38496000E+000

  c

_E: real = 1.37000000E+000

  e

_KAPPA: real = 8.04000000E-001

  Asymptotic value of the enhancement function

_MU: real = 2.52000000E-001

  Coefficient of the 2nd order expansion

## MGGA_X_MS0

MS exchange of Sun, Xiao, and Ruzsinszky

SCALE: real = 1.00000000E+000

  Scales this functional

_B: real = 1.00000000E+000

  exponent b

_C: real = 2.87710000E-001

  c parameter

_KAPPA: real = 2.90000000E-001

  kappa parameter

## MGGA_X_MS1

MS1 exchange of Sun, et al

SCALE: real = 1.00000000E+000

  Scales this functional

_B: real = 1.00000000E+000

  exponent b

_C: real = 1.81500000E-001

  c parameter

_KAPPA: real = 4.04000000E-001

  kappa parameter

## MGGA_X_MS2

MS2 exchange of Sun, et al

SCALE: real = 1.00000000E+000

  Scales this functional

_B: real = 4.00000000E+000

  exponent b

_C: real = 1.46010000E-001

  c parameter

_KAPPA: real = 5.04000000E-001

  kappa parameter

## MGGA_X_MS2B

MS2beta exchange of Furness and Sun

SCALE: real = 1.00000000E+000

  Scales this functional

## MGGA_X_MS2BS

MS2beta* exchange of Furness and Sun

SCALE: real = 1.00000000E+000

  Scales this functional

## MGGA_X_MS2_REV

MS2 exchange of Sun, et al with revised value for c

SCALE: real = 1.00000000E+000

  Scales this functional

_B: real = 4.00000000E+000

  exponent b

_C: real = 1.46070000E-001

  c parameter

_KAPPA: real = 5.04000000E-001

  kappa parameter

## MGGA_X_MTASK

modified TASK exchange

SCALE: real = 1.00000000E+000

  Scales this functional

_ANU0: real = 9.24374000E-001

  Coefficient 0 of the Chebyshev expansion for h_x^1

_ANU1: real = -9.27684700E-002

  Coefficient 1 of the Chebyshev expansion for h_x^1

_ANU2: real = -1.71430000E-002

  Coefficient 2 of the Chebyshev expansion for h_x^1

_BNU0: real = -6.39572000E-001

  Coefficient 0 of the Chebyshev expansion for fx(a)

_BNU1: real = -2.08748800E+000

  Coefficient 1 of the Chebyshev expansion for fx(a)

_BNU2: real = -6.25000000E-001

  Coefficient 2 of the Chebyshev expansion for fx(a)

_BNU3: real = -1.62512000E-001

  Coefficient 3 of the Chebyshev expansion for fx(a)

_BNU4: real = 1.45720000E-002

  Coefficient 4 of the Chebyshev expansion for fx(a)

_C: real = 4.94790000E+000

  Value of the constant in the exponent of g_x

_D: real = 1.00000000E+001

  Value of the exponent of g_x(s^2)^c

_H0X: real = 1.29000000E+000

  Value of h_x^0

## MGGA_X_MVS

MVS exchange of Sun, Perdew, and Ruzsinszky

SCALE: real = 1.00000000E+000

  Scales this functional

_B: real = 2.33000000E-002

  b parameter

_C1: real = 7.43800000E-001

  c1 parameter

_E1: real = -1.66650000E+000

  e1 parameter

_K0: real = 1.74000000E-001

  k0 parameter

## MGGA_X_MVSB

MVSbeta exchange by Furness and Sun

SCALE: real = 1.00000000E+000

  Scales this functional

_B: real = 2.33000000E-002

  b parameter

_C1: real = 7.83930000E+000

  c1 parameter

_E1: real = -1.66650000E+000

  e1 parameter

_K0: real = 1.74000000E-001

  k0 parameter

## MGGA_X_MVSBS

MVSbeta* exchange by Furness and Sun

SCALE: real = 1.00000000E+000

  Scales this functional

_B: real = 2.33000000E-002

  b parameter

_C1: real = 6.37830000E+000

  c1 parameter

_E1: real = -2.38000000E+000

  e1 parameter

_K0: real = 1.74000000E-001

  k0 parameter

## MGGA_X_PBE_GX

PBE-GX functional of Loos

SCALE: real = 1.00000000E+000

  Scales this functional

## MGGA_X_PKZB

Perdew, Kurth, Zupan, and Blaha

SCALE: real = 1.00000000E+000

  Scales this functional

## MGGA_X_R2SCAN

Re-regularized SCAN exchange by Furness et al

SCALE: real = 1.00000000E+000

  Scales this functional

_C1: real = 6.67000000E-001

  c1 parameter

_C2: real = 8.00000000E-001

  c2 parameter

_D: real = 1.24000000E+000

  d parameter

_DP2: real = 3.61000000E-001

  dp2 parameter

_ETA: real = 1.00000000E-003

  eta parameter

_K1: real = 6.50000000E-002

  k1 parameter

## MGGA_X_R2SCAN01

Re-regularized SCAN exchange by Furness et al with larger value for eta

SCALE: real = 1.00000000E+000

  Scales this functional

_C1: real = 6.67000000E-001

  c1 parameter

_C2: real = 8.00000000E-001

  c2 parameter

_D: real = 1.24000000E+000

  d parameter

_DP2: real = 3.61000000E-001

  dp2 parameter

_ETA: real = 1.00000000E-002

  eta parameter

_K1: real = 6.50000000E-002

  k1 parameter

## MGGA_X_R2SCANL

Deorbitalized re-regularized SCAN (r2SCAN-L) exchange

SCALE: real = 1.00000000E+000

  Scales this functional

_A: real = 1.78472000E+000

  a parameter

_B: real = 2.58304000E-001

  b parameter

_C1: real = 6.67000000E-001

  c1 parameter

_C2: real = 8.00000000E-001

  c2 parameter

_D: real = 1.24000000E+000

  d parameter

_DP2: real = 3.61000000E-001

  dp2 parameter

_ETA: real = 1.00000000E-003

  eta parameter

_K1: real = 6.50000000E-002

  k1 parameter

## MGGA_X_R4SCAN

r^4SCAN, a functional that satisfies the same exact constraints that SCAN does

SCALE: real = 1.00000000E+000

  Scales this functional

_C1: real = 6.67000000E-001

  c1 parameter

_C2: real = 8.00000000E-001

  c2 parameter

_D: real = 1.24000000E+000

  d parameter

_DA4: real = 1.78000000E-001

  da4 parameter

_DP2: real = 3.61000000E-001

  dp2 parameter

_DP4: real = 8.02000000E-001

  dp4 parameter

_ETA: real = 1.00000000E-003

  eta parameter

_K1: real = 6.50000000E-002

  k1 parameter

## MGGA_X_REGTM

Regularized Tao and Mo exchange

SCALE: real = 1.00000000E+000

  Scales this functional

## MGGA_X_REGTPSS

Regularized TPSS

SCALE: real = 1.00000000E+000

  Scales this functional

## MGGA_X_REVM06_L

Minnesota revM06-L exchange functional

SCALE: real = 1.00000000E+000

  Scales this functional

_A0: real = 1.42322725E+000

  _a0 parameter

_A1: real = 4.71820438E-001

  _a1 parameter

_A10: real = 2.05394172E+000

  _a10 parameter

_A11: real = -3.65360310E-002

  _a11 parameter

_A2: real = -1.67555701E-001

  _a2 parameter

_A3: real = -2.50154262E-001

  _a3 parameter

_A4: real = 6.24875880E-002

  _a4 parameter

_A5: real = 7.33501240E-001

  _a5 parameter

_A6: real = -2.35973678E+000

  _a6 parameter

_A7: real = -1.43659437E+000

  _a7 parameter

_A8: real = 4.44643793E-001

  _a8 parameter

_A9: real = 1.52992505E+000

  _a9 parameter

_D0: real = -4.23227252E-001

  _d0 parameter

_D1: real = 0.00000000E+000

  _d1 parameter

_D2: real = 3.72423400E-003

  _d2 parameter

_D3: real = 0.00000000E+000

  _d3 parameter

_D4: real = 0.00000000E+000

  _d4 parameter

_D5: real = 0.00000000E+000

  _d5 parameter

## MGGA_X_REVSCAN

revised SCAN

SCALE: real = 1.00000000E+000

  Scales this functional

_C1: real = 6.07000000E-001

  c1 parameter

_C2: real = 7.00000000E-001

  c2 parameter

_D: real = 1.37000000E+000

  d parameter

_K1: real = 6.50000000E-002

  k1 parameter

## MGGA_X_REVSCANL

Deorbitalized revised SCAN (revSCAN-L) exchange

SCALE: real = 1.00000000E+000

  Scales this functional

_A: real = 1.78472000E+000

  pc07 a

_B: real = 2.58304000E-001

  pc07 b

_C1: real = 6.07000000E-001

  scan c1

_C2: real = 7.00000000E-001

  scan c2

_D: real = 1.37000000E+000

  scan d

_K1: real = 6.50000000E-002

  scan k1

## MGGA_X_REVTM

revised Tao and Mo 2016 exchange

SCALE: real = 1.00000000E+000

  Scales this functional

## MGGA_X_REVTPSS

revised Tao, Perdew, Staroverov & Scuseria

SCALE: real = 1.00000000E+000

  Scales this functional

_B: real = 4.00000000E-001

  b

_BLOC_A: real = 3.00000000E+000

  BLOC_a

_BLOC_B: real = 0.00000000E+000

  BLOC_b

_C: real = 2.35203946E+000

  c

_E: real = 2.16769874E+000

  e

_KAPPA: real = 8.04000000E-001

  Asymptotic value of the enhancement function

_MU: real = 1.40000000E-001

  Coefficient of the 2nd order expansion

## MGGA_X_RLDA

Reparametrized local-density approximation

SCALE: real = 1.00000000E+000

  Scales this functional

_PREFACTOR: real = 1.00000000E+000

  Prefactor that multiplies functional

## MGGA_X_RPP09

Rasanen, Pittalis & Proetto 09

C: real = 1.00000000E+000

  This parameter involves an average over the unit cell and must be calculated by the calling program.

SCALE: real = 1.00000000E+000

  Scales this functional

_ALPHA: real = 1.00000000E+000

  alpha = 0 for BJ06 and 1 for RPP

## MGGA_X_RPPSCAN

r++SCAN: rSCAN with uniform density limit and coordinate scaling behavior

SCALE: real = 1.00000000E+000

  Scales this functional

_C2: real = 8.00000000E-001

  c2 parameter

_D: real = 1.24000000E+000

  d parameter

_ETA: real = 1.00000000E-003

  eta parameter

_K1: real = 6.50000000E-002

  k1 parameter

## MGGA_X_RSCAN

Regularized SCAN exchange by Bartok and Yates

SCALE: real = 1.00000000E+000

  Scales this functional

_ALPHAR: real = 1.00000000E-003

  alphar parameter

_C2: real = 8.00000000E-001

  c2 parameter

_D: real = 1.24000000E+000

  d parameter

_K1: real = 6.50000000E-002

  k1 parameter

_TAUR: real = 1.00000000E-004

  taur parameter

## MGGA_X_RTPSS

TPSS for surface adsorption

SCALE: real = 1.00000000E+000

  Scales this functional

_B: real = 4.00000000E-001

  b

_C: real = 1.59096000E+000

  c

_E: real = 1.53700000E+000

  e

_KAPPA: real = 8.04000000E-001

  Asymptotic value of the enhancement function

_MU: real = 2.19510000E-001

  Coefficient of the 2nd order expansion

## MGGA_X_SA_TPSS

TPSS with correct surface asymptotics

SCALE: real = 1.00000000E+000

  Scales this functional

## MGGA_X_SCAN

SCAN exchange of Sun, Ruzsinszky, and Perdew

SCALE: real = 1.00000000E+000

  Scales this functional

_C1: real = 6.67000000E-001

  c1 parameter

_C2: real = 8.00000000E-001

  c2 parameter

_D: real = 1.24000000E+000

  d parameter

_K1: real = 6.50000000E-002

  k1 parameter

## MGGA_X_SCANL

Deorbitalized SCAN (SCAN-L) exchange

SCALE: real = 1.00000000E+000

  Scales this functional

_A: real = 1.78472000E+000

  pc07 a

_B: real = 2.58304000E-001

  pc07 b

_C1: real = 6.67000000E-001

  scan c1

_C2: real = 8.00000000E-001

  scan c2

_D: real = 1.24000000E+000

  scan d

_K1: real = 6.50000000E-002

  scan k1

## MGGA_X_TASK

TASK exchange of Aschebrock and Kuemmel

SCALE: real = 1.00000000E+000

  Scales this functional

_ANU0: real = 9.38719000E-001

  Coefficient 0 of the Chebyshev expansion for h_x^1

_ANU1: real = -7.63710000E-002

  Coefficient 1 of the Chebyshev expansion for h_x^1

_ANU2: real = -1.50899000E-002

  Coefficient 2 of the Chebyshev expansion for h_x^1

_BNU0: real = -6.28591000E-001

  Coefficient 0 of the Chebyshev expansion for fx(a)

_BNU1: real = -2.10315000E+000

  Coefficient 1 of the Chebyshev expansion for fx(a)

_BNU2: real = -5.00000000E-001

  Coefficient 2 of the Chebyshev expansion for fx(a)

_BNU3: real = 1.03153000E-001

  Coefficient 3 of the Chebyshev expansion for fx(a)

_BNU4: real = 1.28591000E-001

  Coefficient 4 of the Chebyshev expansion for fx(a)

_C: real = 4.94790000E+000

  Value of the constant in the exponent of g_x

_D: real = 1.00000000E+001

  Value of the exponent of g_x(s^2)^c

_H0X: real = 1.17400000E+000

  Value of h_x^0

## MGGA_X_TAU_HCTH

tau-HCTH from Boese and Handy

SCALE: real = 1.00000000E+000

  Scales this functional

_CXL0: real = 1.10734000E+000

  Local exchange, u^0 coefficient

_CXL1: real = -1.05340000E+000

  Local exchange, u^1 coefficient

_CXL2: real = 6.34910000E+000

  Local exchange, u^2 coefficient

_CXL3: real = -2.55310000E+000

  Local exchange, u^3 coefficient

_CXNL0: real = 1.10000000E-003

  Non-local exchange, u^0 coefficient

_CXNL1: real = -3.04100000E-001

  Non-local exchange, u^1 coefficient

_CXNL2: real = 6.95430000E+000

  Non-local exchange, u^2 coefficient

_CXNL3: real = -7.23500000E-001

  Non-local exchange, u^3 coefficient

## MGGA_X_TB09

Tran & Blaha 09

C: real = 1.00000000E+000

  This parameter involves an average over the unit cell and must be calculated by the calling program.

SCALE: real = 1.00000000E+000

  Scales this functional

_ALPHA: real = 0.00000000E+000

  alpha = 0 for BJ06 and 1 for RPP

## MGGA_X_TH

Tsuneda and Hirao

SCALE: real = 1.00000000E+000

  Scales this functional

## MGGA_X_TLDA

LDA-type exchange with tau-dependent potential

SCALE: real = 1.00000000E+000

  Scales this functional

_LTAFRAC: real = 2.50000000E-001

  Fraction of LTA density

## MGGA_X_TM

Tao and Mo 2016 exchange

SCALE: real = 1.00000000E+000

  Scales this functional

## MGGA_X_TPSS

Tao, Perdew, Staroverov & Scuseria

SCALE: real = 1.00000000E+000

  Scales this functional

_B: real = 4.00000000E-001

  b

_BLOC_A: real = 2.00000000E+000

  BLOC_a

_BLOC_B: real = 0.00000000E+000

  BLOC_b

_C: real = 1.59096000E+000

  c

_E: real = 1.53700000E+000

  e

_KAPPA: real = 8.04000000E-001

  Asymptotic value of the enhancement function

_MU: real = 2.19510000E-001

  Coefficient of the 2nd order expansion

## MGGA_X_VT84

meta-GGA version of VT{8,4} GGA

SCALE: real = 1.00000000E+000

  Scales this functional

## OPTX

Uses the OPTX functional

A1: real = 1.05151000E+000

  OPTX a1 coefficient

A2: real = 1.43169000E+000

  OPTX a2 coefficient

GAMMA: real = 6.00000000E-003

  OPTX gamma coefficient

SCALE_X: real = 1.00000000E+000

  scales the exchange part of the functional

## P86C

Uses the P86C functional

SCALE_C: real = 1.00000000E+000

  scales the correlation part of the functional

## PADE

Uses the PADE functional

## PBE

Uses the PBE functional

PARAMETRIZATION: enum = ORIG

  Valid values:

  - `ORIG` original PBE

  - `REVPBE` revised PBE (revPBE)

  - `PBESOL` PBE for solids and surfaces (PBEsol)

  switches between the different parametrizations of the functional. Note: Beta parameters used have only 5 significant digits, as published. For higher precision and program comparison use the LIBXC library.

SCALE_C: real = 1.00000000E+000

  scales the correlation part of the functional

SCALE_X: real = 1.00000000E+000

  scales the exchange part of the functional

## PBE_HOLE_T_C_LR

PBE exchange hole model in trucanted coulomb potential

CUTOFF_RADIUS: real = 5.29177209E-001 [angstrom]

  Defines cutoff for lower integration boundary

SCALE_X: real = 1.00000000E+000

  scales the exchange part of the functional

## PW92

Uses the PerdewWang correlation functional.

PARAMETRIZATION: enum = ORIGINAL

  Usage: PARAMETRIZATION DMC

  Valid values:

  - `ORIGINAL`

  - `DMC`

  - `VMC`

  Which one of parametrizations should be used

SCALE: real = 1.00000000E+000

  Scaling of the energy functional

## PZ81

Uses the PZ functional.

PARAMETRIZATION: enum = ORIGINAL

  Usage: PARAMETRIZATION DMC

  Valid values:

  - `ORIGINAL`

  - `DMC`

  - `VMC`

  Which one of parametrizations should be used

SCALE_C: real = 1.00000000E+000

  scales the correlation part of the functional

## TF

Uses the TF functional

## TFW

Uses the TFW functional

## TPSS

Uses the TPSS functional. Note, that there is no LSD version available. In such cases, use the LIBXC version instead.

SCALE_C: real = 1.00000000E+000

  scales the correlation part of the functional

SCALE_X: real = 1.00000000E+000

  scales the exchange part of the functional

## VWN

Uses the VWN functional

FUNCTIONAL_TYPE: enum = VWN5

  Usage: FUNCTIONAL_TYPE VWN5

  Valid values:

  - `VWN5` This is the recommended (correct) version of the VWN functional

  - `VWN3` This version is the default in Gaussian, but not recommended. Notice that it is also employed in Gaussian’s default version of B3LYP

  Which version of the VWN functional should be used

SCALE_C: real = 1.00000000E+000

  scales the correlation part of the functional

## XALPHA

Uses the XALPHA (SLATER) functional.

SCALE_X: real = 1.00000000E+000

  scales the exchange part of the functional

XA: real = 6.66666667E-001

  Usage: XA 0.7

  Value of the xa parameter (this does not change the exponent, just the mixing)

## XGGA

Uses one of the XGGA functionals (optimized versions of some of these functionals might be available outside this section).

FUNCTIONAL: enum = BECKE88X

  Usage: FUNCTIONAL PW86X

  Valid values:

  - `BECKE88X`

  - `PW86X`

  - `PW91X`

  - `PBEX`

  - `REV_PBEX`

  - `OPTX`

  - `EV93`

  Which one of the XGGA functionals should be used

## XWPBE

Uses the short range PBE functional

OMEGA: real = 1.00000000E+000

  screening parameter

SCALE_X: real = 1.00000000E+000

  scales the exchange part of the functional

SCALE_X0: real = 0.00000000E+000

  scales the exchange part of the original hole PBE-functional