name | calls method DFT [manual]
--- | ---
b2plyp | B2PLYP Double Hybrid Exchange-Correlation Functional
b2plyp-d | B2PLYP Double Hybrid Exchange-Correlation Functional w/ Grimme’s -D2 Dispersion Correction
b2plyp-d3 | B2PLYP Double Hybrid Exchange-Correlation Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction
b2plyp-d3bj | B2PLYP Double Hybrid Exchange-Correlation Functional w/ Grimme’s -D3 (BJ-damping) Dispersion Correction
b3lyp | B3LYP Hybrid-GGA Exchange-Correlation Functional
b3lyp-chg | B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Chai and Head-Gordon Dispersion Correction
b3lyp-d | B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Grimme’s -D2 Dispersion Correction
b3lyp-d1 | B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Grimme’s -D1 Dispersion Correction
b3lyp-d3 | B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction
b3lyp-d3bj | B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Grimme’s -D3 (BJ-damping) Dispersion Correction
b3_x | Becke88 GGA Exchange (B3LYP weighting)
b88_x | Becke88 GGA Exchange
b97-0 | B97-0 Hybrid-GGA Exchange-Correlation Functional
b97-1 | B97-1 Hybrid-GGA Exchange-Correlation Functional
b97-2 | B97-2 Hybrid-GGA Exchange-Correlation Functional
b97-d | B97-D Pure-GGA Exchange-Correlation Functional w/ Grimme’s -D2 Dispersion Correction
b97-d3 | B97-D Pure-GGA Exchange-Correlation Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction
b97-d3bj | B97-D Pure-GGA Exchange-Correlation Functional w/ Grimme’s -D3 (BJ-damping) Dispersion Correction
blyp | BLYP GGA Exchange-Correlation Functional
blyp-d | BLYP GGA Exchange-Correlation Functional w/ Grimme’s -D2 Dispersion Correction
blyp-d1 | B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Grimme’s -D1 Dispersion Correction
blyp-d3 | BLYP GGA Exchange-Correlation Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction
blyp-d3bj | BLYP GGA Exchange-Correlation Functional w/ Grimme’s -D3 (BJ-damping) Dispersion Correction
bp86 | BP86 GGA Exchange-Correlation Functional
bp86-d | BP86 GGA Exchange-Correlation Functional w/ Grimme’s -D2 Dispersion Correction
bp86-d1 | B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Grimme’s -D1 Dispersion Correction
bp86-d3 | BP86 GGA Exchange-Correlation Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction
bp86-d3bj | BP86 GGA Exchange-Correlation Functional w/ Grimme’s -D3 (BJ-damping) Dispersion Correction
ft97 | FT97 GGA Exchange-Correlation Functional
ft97b_x | Filitov and Theil 1997 Exchange
ft97_c | FT97 Correlation (Involves Ei functions)
hcth | HCTH Pure-GGA Exchange-Correlation Functional
hcth120 | HCTH120 Pure-GGA Exchange-Correlation Functional
hcth120-d3 | HCTH120 Pure-GGA Exchange-Correlation Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction
hcth120-d3bj | HCTH120 Pure-GGA Exchange-Correlation Functional w/ Grimme’s -D3 (BJ-damping) Dispersion Correction
hcth147 | HCTH147 Pure-GGA Exchange-Correlation Functional
hcth407 | HCTH407 Pure-GGA Exchange-Correlation Functional
hf+d | w/ Podeszwa and Szalewicz Dispersion Correction
lyp_c | LYP Correlation
m05 | Heavily Parameterized Hybrid Meta-GGA XC Functional
m05-2x | Heavily Parameterized Hybrid Meta-GGA XC Functional
m05-2x-d3 | Heavily Parameterized Hybrid Meta-GGA XC Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction
m05-d3 | Heavily Parameterized Hybrid Meta-GGA XC Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction
p86_c | P86 Correlation (PZ81 LSDA + P86 GGA)
pbe | PBE GGA Exchange-Correlation Functional
pbe-d | PBE GGA Exchange-Correlation Functional w/ Grimme’s -D2 Dispersion Correction
pbe-d1 | PBE GGA Exchange-Correlation Functional w/ Grimme’s -D1 Dispersion Correction
pbe-d3 | PBE GGA Exchange-Correlation Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction
pbe-d3bj | PBE GGA Exchange-Correlation Functional w/ Grimme’s -D3 (BJ-damping) Dispersion Correction
pbe0 | PBE0 Hybrid GGA Exchange-Correlation Functional
pbe0-2 | PBE0-2 Double Hydrid Exchange-Correlation Functional
pbe0-d | PBE0 Hybrid GGA Exchange-Correlation Functional w/ Grimme’s -D2 Dispersion Correction
pbe0-d3 | PBE0 Hybrid GGA Exchange-Correlation Functional w/ Grimme’s -D3 (zero-damping) Dispersion Correction
pbe0-d3bj | PBE0 Hybrid GGA Exchange-Correlation Functional w/ Grimme’s -D3 (BJ-damping) Dispersion Correction
pbea_c | New Implementation of PBEC in wPBEc-sr.
pbesol_x | PBEsol GGA Exchange Hole (Parameter Free)
pbe_c | PBE Correlation
pbe_x | PBE GGA Exchange Hole (Parameter Free)
pw91 | PW91 GGA Exchange-Correlation Functional
pw91_c | PW91 Correlation
pw91_x | PW91 Parameterized GGA Exchange
pw92a_c | New Implementation of PW92C in wPBEc-sr.
pw92_c |
pz81_c | PZ81 Correlation
rpbe_x | RPBE GGA Exchange Hole (Parameter Free)
sogga | Second Order GGA Exchange-Correlation Functional
sogga_x | Second Order GGA Exchange Hole (Parameter Free)
svwn | SVWN3 (RPA) LSDA Functional
s_x | Slater LSDA Exchange
vwn3rpa_c | VWN3 (RPA) LSDA Correlation
vwn3_c | VWN3 LSDA Correlation
vwn5rpa_c | VWN5 (RPA) LSDA Correlation
vwn5_c | VWN5 LSDA Correlation
dldf | Dispersionless Hybrid Meta-GGA XC Functional
dldf+d | Dispersionless Hybrid Meta-GGA XC Functional w/ Podeszwa and Szalewicz Dispersion Correction
dldf+d09 | Dispersionless Hybrid Meta-GGA XC Functional w/ Podeszwa and Szalewicz Dispersion Correction
wb88_x | B88 Short-Range GGA Exchange (HJS Model)
wb97 | Parameterized LRC B97 GGA XC Functional
wb97x | Parameterized Hybrid LRC B97 GGA XC Functional
wb97x-d | Parameterized Hybrid LRC B97 GGA XC Functional with Dispersion w/ Chai and Head-Gordon Dispersion Correction
wblyp | BLYP SR-XC Functional (HJS Model)
wpbe | PBE SR-XC Functional (HJS Model)
wpbe0 | PBE0 SR-XC Functional (HJS Model)
wpbe2 | Double-Hybrid PBE LRC Functional
wpbe_c | Short-Range PBE Correlation Functional
wpbe_x | PBE Short-Range GGA Exchange (HJS Model)
wpbesol | PBEsol SR-XC Functional (HJS Model)
wpbesol0 | PBEsol0 SR-XC Functional (HJS Model)
wpbesol_x | PBEsol Short-Range GGA Exchange (HJS Model)
wpw92_c | Short-Range PW92 Correlation Functional
wsvwn | LSDA SR-XC Functional
ws_x | Slater Short-Range LSDA Exchange