GGA functionals available in Psi4
Name | Description | GGA? | Meta? | X_LRC? | X_Hybrid? | C_LRC? | C_Hybrid? | C_SCS? SS/OS | Dispersion? | Dispersion Description
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B2PLYP | B2PLYP Double Hybrid Exchange-Correlation Functional | Y | — | — | 0.530000 | — | 0.270000 | — | — | —
B2PLYP-D | B2PLYP Double Hybrid Exchange-Correlation Functional | Y | — | — | 0.530000 | — | 0.270000 | — | -D2 | Grimme’s -D2 Dispersion Correction
B2PLYP-D3 | B2PLYP Double Hybrid Exchange-Correlation Functional | Y | — | — | 0.530000 | — | 0.270000 | — | -D3ZERO | Grimme’s -D3 (zero-damping) Dispersion Correction
B2PLYP-D3BJ | B2PLYP Double Hybrid Exchange-Correlation Functional | Y | — | — | 0.530000 | — | 0.270000 | — | -D3BJ | Grimme’s -D3 (BJ-damping) Dispersion Correction
B3LYP | B3LYP Hybrid-GGA Exchange-Correlation Functional | Y | — | — | 0.200000 | — | — | — | — | —
B3LYP-CHG | B3LYP Hybrid-GGA Exchange-Correlation Functional | Y | — | — | 0.200000 | — | — | — | -CHG | Chai and Head-Gordon Dispersion Correction
B3LYP-D | B3LYP Hybrid-GGA Exchange-Correlation Functional | Y | — | — | 0.200000 | — | — | — | -D2 | Grimme’s -D2 Dispersion Correction
B3LYP-D1 | B3LYP Hybrid-GGA Exchange-Correlation Functional | Y | — | — | 0.200000 | — | — | — | -D1 | Grimme’s -D1 Dispersion Correction
B3LYP-D3 | B3LYP Hybrid-GGA Exchange-Correlation Functional | Y | — | — | 0.200000 | — | — | — | -D3ZERO | Grimme’s -D3 (zero-damping) Dispersion Correction
B3LYP-D3BJ | B3LYP Hybrid-GGA Exchange-Correlation Functional | Y | — | — | 0.200000 | — | — | — | -D3BJ | Grimme’s -D3 (BJ-damping) Dispersion Correction
B3_X | Becke88 GGA Exchange (B3LYP weighting) | Y | — | — | — | — | — | — | — | —
B88_X | Becke88 GGA Exchange | Y | — | — | — | — | — | — | — | —
B97-0 | B97-0 Hybrid-GGA Exchange-Correlation Functional | Y | — | — | 0.194300 | — | — | — | — | —
B97-1 | B97-1 Hybrid-GGA Exchange-Correlation Functional | Y | — | — | 0.210000 | — | — | — | — | —
B97-2 | B97-2 Hybrid-GGA Exchange-Correlation Functional | Y | — | — | 0.210000 | — | — | — | — | —
B97-D | B97-D Pure-GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D2 | Grimme’s -D2 Dispersion Correction
B97-D3 | B97-D Pure-GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D3ZERO | Grimme’s -D3 (zero-damping) Dispersion Correction
B97-D3BJ | B97-D Pure-GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D3BJ | Grimme’s -D3 (BJ-damping) Dispersion Correction
BLYP | BLYP GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | —
BLYP-D | BLYP GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D2 | Grimme’s -D2 Dispersion Correction
BLYP-D1 | B3LYP Hybrid-GGA Exchange-Correlation Functional | Y | — | — | 0.200000 | — | — | — | -D1 | Grimme’s -D1 Dispersion Correction
BLYP-D3 | BLYP GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D3ZERO | Grimme’s -D3 (zero-damping) Dispersion Correction
BLYP-D3BJ | BLYP GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D3BJ | Grimme’s -D3 (BJ-damping) Dispersion Correction
BP86 | BP86 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | —
BP86-D | BP86 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D2 | Grimme’s -D2 Dispersion Correction
BP86-D1 | B3LYP Hybrid-GGA Exchange-Correlation Functional | Y | — | — | 0.200000 | — | — | — | -D1 | Grimme’s -D1 Dispersion Correction
BP86-D3 | BP86 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D3ZERO | Grimme’s -D3 (zero-damping) Dispersion Correction
BP86-D3BJ | BP86 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D3BJ | Grimme’s -D3 (BJ-damping) Dispersion Correction
FT97 | FT97 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | —
FT97B_X | Filitov and Theil 1997 Exchange | Y | — | — | — | — | — | — | — | —
FT97_C | FT97 Correlation (Involves Ei functions) | Y | — | — | — | — | — | — | — | —
HCTH | HCTH Pure-GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | —
HCTH120 | HCTH120 Pure-GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | —
HCTH120-D3 | HCTH120 Pure-GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D3ZERO | Grimme’s -D3 (zero-damping) Dispersion Correction
HCTH120-D3BJ | HCTH120 Pure-GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D3BJ | Grimme’s -D3 (BJ-damping) Dispersion Correction
HCTH147 | HCTH147 Pure-GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | —
HCTH407 | HCTH407 Pure-GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | —
LYP_C | LYP Correlation | Y | — | — | — | — | — | — | — | —
M05 | Heavily Parameterized Hybrid Meta-GGA XC Functional | Y | Y | — | 0.280000 | — | — | — | — | —
M05-2X | Heavily Parameterized Hybrid Meta-GGA XC Functional | Y | Y | — | 0.560000 | — | — | — | — | —
M05-2X-D3 | Heavily Parameterized Hybrid Meta-GGA XC Functional | Y | Y | — | 0.560000 | — | — | — | -D3ZERO | Grimme’s -D3 (zero-damping) Dispersion Correction
M05-D3 | Heavily Parameterized Hybrid Meta-GGA XC Functional | Y | Y | — | 0.280000 | — | — | — | -D3ZERO | Grimme’s -D3 (zero-damping) Dispersion Correction
P86_C | P86 Correlation (PZ81 LSDA + P86 GGA) | Y | — | — | — | — | — | — | — | —
PBE | PBE GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | —
PBE-D | PBE GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D2 | Grimme’s -D2 Dispersion Correction
PBE-D1 | PBE GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D1 | Grimme’s -D1 Dispersion Correction
PBE-D3 | PBE GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D3ZERO | Grimme’s -D3 (zero-damping) Dispersion Correction
PBE-D3BJ | PBE GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | -D3BJ | Grimme’s -D3 (BJ-damping) Dispersion Correction
PBE0 | PBE0 Hybrid GGA Exchange-Correlation Functional | Y | — | — | 0.250000 | — | — | — | — | —
PBE0-2 | PBE0-2 Double Hydrid Exchange-Correlation Functional | Y | — | — | 0.793701 | — | 0.500000 | — | — | —
PBE0-D | PBE0 Hybrid GGA Exchange-Correlation Functional | Y | — | — | 0.250000 | — | — | — | -D2 | Grimme’s -D2 Dispersion Correction
PBE0-D3 | PBE0 Hybrid GGA Exchange-Correlation Functional | Y | — | — | 0.250000 | — | — | — | -D3ZERO | Grimme’s -D3 (zero-damping) Dispersion Correction
PBE0-D3BJ | PBE0 Hybrid GGA Exchange-Correlation Functional | Y | — | — | 0.250000 | — | — | — | -D3BJ | Grimme’s -D3 (BJ-damping) Dispersion Correction
PBEA_C | New Implementation of PBEC in wPBEc-sr. | Y | — | — | — | — | — | — | — | —
PBESOL_X | PBEsol GGA Exchange Hole (Parameter Free) | Y | — | — | — | — | — | — | — | —
PBE_C | PBE Correlation | Y | — | — | — | — | — | — | — | —
PBE_X | PBE GGA Exchange Hole (Parameter Free) | Y | — | — | — | — | — | — | — | —
PW91 | PW91 GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | —
PW91_C | PW91 Correlation | Y | — | — | — | — | — | — | — | —
PW91_X | PW91 Parameterized GGA Exchange | Y | — | — | — | — | — | — | — | —
PW92A_C | New Implementation of PW92C in wPBEc-sr. | Y | — | — | — | — | — | — | — | —
RPBE_X | RPBE GGA Exchange Hole (Parameter Free) | Y | — | — | — | — | — | — | — | —
SOGGA | Second Order GGA Exchange-Correlation Functional | Y | — | — | — | — | — | — | — | —
SOGGA_X | Second Order GGA Exchange Hole (Parameter Free) | Y | — | — | — | — | — | — | — | —
dlDF | Dispersionless Hybrid Meta-GGA XC Functional | Y | Y | — | 0.614413 | — | — | — | — | —
dlDF+D | Dispersionless Hybrid Meta-GGA XC Functional | Y | Y | — | 0.614413 | — | — | — | -DAS2010 | Podeszwa and Szalewicz Dispersion Correction
dlDF+D09 | Dispersionless Hybrid Meta-GGA XC Functional | Y | Y | — | 0.614413 | — | — | — | -DAS2009 | Podeszwa and Szalewicz Dispersion Correction
wB88_X | B88 Short-Range GGA Exchange (HJS Model) | Y | — | 0.300000 | — | — | — | — | — | —
wB97 | Parameterized LRC B97 GGA XC Functional | Y | — | 0.400000 | — | — | — | — | — | —
wB97X | Parameterized Hybrid LRC B97 GGA XC Functional | Y | — | 0.400000 | 0.157706 | — | — | — | — | —
wB97X-D | Parameterized Hybrid LRC B97 GGA XC Functional with Dispersion | Y | — | 0.200000 | 0.222036 | — | — | — | -CHG | Chai and Head-Gordon Dispersion Correction
wBLYP | BLYP SR-XC Functional (HJS Model) | Y | — | 0.300000 | — | — | — | — | — | —
wPBE | PBE SR-XC Functional (HJS Model) | Y | — | 0.400000 | — | — | — | — | — | —
wPBE0 | PBE0 SR-XC Functional (HJS Model) | Y | — | 0.300000 | 0.250000 | — | — | — | — | —
wPBE2 | Double-Hybrid PBE LRC Functional | Y | — | 0.300000 | — | 0.500000 | — | — | — | —
wPBE_C | Short-Range PBE Correlation Functional | Y | — | — | — | 0.500000 | — | — | — | —
wPBE_X | PBE Short-Range GGA Exchange (HJS Model) | Y | — | 0.300000 | — | — | — | — | — | —
wPBEsol | PBEsol SR-XC Functional (HJS Model) | Y | — | 0.400000 | — | — | — | — | — | —
wPBEsol0 | PBEsol0 SR-XC Functional (HJS Model) | Y | — | 0.300000 | 0.250000 | — | — | — | — | —
wPBEsol_X | PBEsol Short-Range GGA Exchange (HJS Model) | Y | — | 0.300000 | — | — | — | — | — | —
wPW92_C | Short-Range PW92 Correlation Functional | Y | — | — | — | 0.300000 | — | — | — | —