PSI4 Project Logo

DFT Functionals

All Available

DFT functionals available in PSI4
Name Description GGA? Meta? X_LRC? X_Hybrid? C_LRC? C_Hybrid? C_SCS? SS/OS Dispersion? Dispersion Description
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
DSD-BLYP DSD-BLYP Dispersion-corrected SCS Double Hybrid XC Functional Y 0.710000 1.000000 0.430000 / 0.460000 -D2 Grimme’s -D2 Dispersion Correction
DSD-PBEP86 DSD-PBEP86 Dispersion-corrected SCS Double Hybrid XC Functional (opt. for -D2) Y 0.680000 1.000000 0.230000 / 0.510000 -D2 Grimme’s -D2 Dispersion Correction
DSD-PBEPBE DSD-PBEPBE Dispersion-corrected SCS Double Hybrid XC Functional Y 0.660000 1.000000 0.120000 / 0.530000 -D2 Grimme’s -D2 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
HF+D   1.000000 -DAS2010 Podeszwa and Szalewicz Dispersion Correction
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
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
PW92_C  
PZ81_C PZ81 Correlation
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
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 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-2(LP) Double Hybrid LRC B97 GGA XC Functional (Large Pople parametrization) Y 0.300000 0.678792 1.000000 0.581569 / 0.477992
wB97X-2(TQZ) Double Hybrid LRC B97 GGA XC Functional (TQZ parametrization) Y 0.300000 0.636158 1.000000 0.529319 / 0.447105
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
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
wSVWN LSDA SR-XC Functional 0.300000
wS_X Slater Short-Range LSDA Exchange 0.300000

GGA

GGA functionals available in PSI4
Name Description GGA? Meta? X_LRC? X_Hybrid? C_LRC? C_Hybrid? C_SCS? SS/OS Dispersion? Dispersion Description
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
DSD-BLYP DSD-BLYP Dispersion-corrected SCS Double Hybrid XC Functional Y 0.710000 1.000000 0.430000 / 0.460000 -D2 Grimme’s -D2 Dispersion Correction
DSD-PBEP86 DSD-PBEP86 Dispersion-corrected SCS Double Hybrid XC Functional (opt. for -D2) Y 0.680000 1.000000 0.230000 / 0.510000 -D2 Grimme’s -D2 Dispersion Correction
DSD-PBEPBE DSD-PBEPBE Dispersion-corrected SCS Double Hybrid XC Functional Y 0.660000 1.000000 0.120000 / 0.530000 -D2 Grimme’s -D2 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
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
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-2(LP) Double Hybrid LRC B97 GGA XC Functional (Large Pople parametrization) Y 0.300000 0.678792 1.000000 0.581569 / 0.477992
wB97X-2(TQZ) Double Hybrid LRC B97 GGA XC Functional (TQZ parametrization) Y 0.300000 0.636158 1.000000 0.529319 / 0.447105
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
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

Meta

Meta functionals available in PSI4
Name Description GGA? Meta? X_LRC? X_Hybrid? C_LRC? C_Hybrid? C_SCS? SS/OS Dispersion? Dispersion Description
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
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

Long-Range Corrected

Long-Range-Corrected functionals available in PSI4
Name Description GGA? Meta? X_LRC? X_Hybrid? C_LRC? C_Hybrid? C_SCS? SS/OS Dispersion? Dispersion Description
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-2(LP) Double Hybrid LRC B97 GGA XC Functional (Large Pople parametrization) Y 0.300000 0.678792 1.000000 0.581569 / 0.477992
wB97X-2(TQZ) Double Hybrid LRC B97 GGA XC Functional (TQZ parametrization) Y 0.300000 0.636158 1.000000 0.529319 / 0.447105
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
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
wSVWN LSDA SR-XC Functional 0.300000
wS_X Slater Short-Range LSDA Exchange 0.300000

Hybrid

Hybrid functionals available in PSI4
Name Description GGA? Meta? X_LRC? X_Hybrid? C_LRC? C_Hybrid? C_SCS? SS/OS Dispersion? Dispersion Description
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
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
BLYP-D1 B3LYP Hybrid-GGA Exchange-Correlation Functional Y 0.200000 -D1 Grimme’s -D1 Dispersion Correction
BP86-D1 B3LYP Hybrid-GGA Exchange-Correlation Functional Y 0.200000 -D1 Grimme’s -D1 Dispersion Correction
DSD-BLYP DSD-BLYP Dispersion-corrected SCS Double Hybrid XC Functional Y 0.710000 1.000000 0.430000 / 0.460000 -D2 Grimme’s -D2 Dispersion Correction
DSD-PBEP86 DSD-PBEP86 Dispersion-corrected SCS Double Hybrid XC Functional (opt. for -D2) Y 0.680000 1.000000 0.230000 / 0.510000 -D2 Grimme’s -D2 Dispersion Correction
DSD-PBEPBE DSD-PBEPBE Dispersion-corrected SCS Double Hybrid XC Functional Y 0.660000 1.000000 0.120000 / 0.530000 -D2 Grimme’s -D2 Dispersion Correction
HF+D   1.000000 -DAS2010 Podeszwa and Szalewicz Dispersion Correction
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
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
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
wB97X Parameterized Hybrid LRC B97 GGA XC Functional Y 0.400000 0.157706
wB97X-2(LP) Double Hybrid LRC B97 GGA XC Functional (Large Pople parametrization) Y 0.300000 0.678792 1.000000 0.581569 / 0.477992
wB97X-2(TQZ) Double Hybrid LRC B97 GGA XC Functional (TQZ parametrization) Y 0.300000 0.636158 1.000000 0.529319 / 0.447105
wB97X-D Parameterized Hybrid LRC B97 GGA XC Functional with Dispersion Y 0.200000 0.222036 -CHG Chai and Head-Gordon Dispersion Correction
wPBE0 PBE0 SR-XC Functional (HJS Model) Y 0.300000 0.250000
wPBEsol0 PBEsol0 SR-XC Functional (HJS Model) Y 0.300000 0.250000

Double-Hybrid

Double-Hybrid functionals available in PSI4
Name Description GGA? Meta? X_LRC? X_Hybrid? C_LRC? C_Hybrid? C_SCS? SS/OS Dispersion? Dispersion Description
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
DSD-BLYP DSD-BLYP Dispersion-corrected SCS Double Hybrid XC Functional Y 0.710000 1.000000 0.430000 / 0.460000 -D2 Grimme’s -D2 Dispersion Correction
DSD-PBEP86 DSD-PBEP86 Dispersion-corrected SCS Double Hybrid XC Functional (opt. for -D2) Y 0.680000 1.000000 0.230000 / 0.510000 -D2 Grimme’s -D2 Dispersion Correction
DSD-PBEPBE DSD-PBEPBE Dispersion-corrected SCS Double Hybrid XC Functional Y 0.660000 1.000000 0.120000 / 0.530000 -D2 Grimme’s -D2 Dispersion Correction
PBE0-2 PBE0-2 Double Hydrid Exchange-Correlation Functional Y 0.793701 0.500000
wB97X-2(LP) Double Hybrid LRC B97 GGA XC Functional (Large Pople parametrization) Y 0.300000 0.678792 1.000000 0.581569 / 0.477992
wB97X-2(TQZ) Double Hybrid LRC B97 GGA XC Functional (TQZ parametrization) Y 0.300000 0.636158 1.000000 0.529319 / 0.447105

SCS Double-Hybrid

Spin-Component-Scaled Double-Hybrid functionals available in PSI4
Name Description GGA? Meta? X_LRC? X_Hybrid? C_LRC? C_Hybrid? C_SCS? SS/OS Dispersion? Dispersion Description
DSD-BLYP DSD-BLYP Dispersion-corrected SCS Double Hybrid XC Functional Y 0.710000 1.000000 0.430000 / 0.460000 -D2 Grimme’s -D2 Dispersion Correction
DSD-PBEP86 DSD-PBEP86 Dispersion-corrected SCS Double Hybrid XC Functional (opt. for -D2) Y 0.680000 1.000000 0.230000 / 0.510000 -D2 Grimme’s -D2 Dispersion Correction
DSD-PBEPBE DSD-PBEPBE Dispersion-corrected SCS Double Hybrid XC Functional Y 0.660000 1.000000 0.120000 / 0.530000 -D2 Grimme’s -D2 Dispersion Correction
wB97X-2(LP) Double Hybrid LRC B97 GGA XC Functional (Large Pople parametrization) Y 0.300000 0.678792 1.000000 0.581569 / 0.477992
wB97X-2(TQZ) Double Hybrid LRC B97 GGA XC Functional (TQZ parametrization) Y 0.300000 0.636158 1.000000 0.529319 / 0.447105

Dispersion-Corrected

Dispersion-Corrected functionals available in PSI4
Name Description S6 S8 SR6 ALPHA6 A1 A2 Dispersion? Dispersion Description
B2PLYP-D B2PLYP Double Hybrid Exchange-Correlation Functional 0.55000 20.00000 -D2 Grimme’s -D2 Dispersion Correction
B2PLYP-D3 B2PLYP Double Hybrid Exchange-Correlation Functional 0.64000 1.02200 1.42700 14.00000 -D3ZERO Grimme’s -D3 (zero-damping) Dispersion Correction
B2PLYP-D3BJ B2PLYP Double Hybrid Exchange-Correlation Functional 0.64000 0.91470 0.30650 5.05700 -D3BJ Grimme’s -D3 (BJ-damping) Dispersion Correction
B3LYP-CHG B3LYP Hybrid-GGA Exchange-Correlation Functional 1.00000 6.00000 -CHG Chai and Head-Gordon Dispersion Correction
B3LYP-D B3LYP Hybrid-GGA Exchange-Correlation Functional 1.05000 20.00000 -D2 Grimme’s -D2 Dispersion Correction
B3LYP-D1 B3LYP Hybrid-GGA Exchange-Correlation Functional 1.05000 23.00000 -D1 Grimme’s -D1 Dispersion Correction
B3LYP-D3 B3LYP Hybrid-GGA Exchange-Correlation Functional 1.00000 1.70300 1.26100 14.00000 -D3ZERO Grimme’s -D3 (zero-damping) Dispersion Correction
B3LYP-D3BJ B3LYP Hybrid-GGA Exchange-Correlation Functional 1.00000 1.98890 0.39810 4.42110 -D3BJ Grimme’s -D3 (BJ-damping) Dispersion Correction
B97-D B97-D Pure-GGA Exchange-Correlation Functional 1.25000 20.00000 -D2 Grimme’s -D2 Dispersion Correction
B97-D3 B97-D Pure-GGA Exchange-Correlation Functional 1.00000 0.90900 0.89200 14.00000 -D3ZERO Grimme’s -D3 (zero-damping) Dispersion Correction
B97-D3BJ B97-D Pure-GGA Exchange-Correlation Functional 1.00000 2.26090 0.55450 3.22970 -D3BJ Grimme’s -D3 (BJ-damping) Dispersion Correction
BLYP-D BLYP GGA Exchange-Correlation Functional 1.20000 20.00000 -D2 Grimme’s -D2 Dispersion Correction
BLYP-D1 B3LYP Hybrid-GGA Exchange-Correlation Functional 1.20000 0.49671 23.00000 -D1 Grimme’s -D1 Dispersion Correction
BLYP-D3 BLYP GGA Exchange-Correlation Functional 1.00000 1.68200 1.09400 14.00000 -D3ZERO Grimme’s -D3 (zero-damping) Dispersion Correction
BLYP-D3BJ BLYP GGA Exchange-Correlation Functional 1.00000 2.69960 0.42980 4.23590 -D3BJ Grimme’s -D3 (BJ-damping) Dispersion Correction
BP86-D BP86 GGA Exchange-Correlation Functional 1.05000 20.00000 -D2 Grimme’s -D2 Dispersion Correction
BP86-D1 B3LYP Hybrid-GGA Exchange-Correlation Functional 1.05000 23.00000 -D1 Grimme’s -D1 Dispersion Correction
BP86-D3 BP86 GGA Exchange-Correlation Functional 1.00000 1.68300 1.13900 14.00000 -D3ZERO Grimme’s -D3 (zero-damping) Dispersion Correction
BP86-D3BJ BP86 GGA Exchange-Correlation Functional 1.00000 3.28220 0.39460 4.85160 -D3BJ Grimme’s -D3 (BJ-damping) Dispersion Correction
DSD-BLYP DSD-BLYP Dispersion-corrected SCS Double Hybrid XC Functional 0.35000 20.00000 -D2 Grimme’s -D2 Dispersion Correction
DSD-PBEP86 DSD-PBEP86 Dispersion-corrected SCS Double Hybrid XC Functional (opt. for -D2) 0.29000 1.70992 20.00000 -D2 Grimme’s -D2 Dispersion Correction
DSD-PBEPBE DSD-PBEPBE Dispersion-corrected SCS Double Hybrid XC Functional 0.42000 20.00000 -0.00766 -D2 Grimme’s -D2 Dispersion Correction
HCTH120-D3 HCTH120 Pure-GGA Exchange-Correlation Functional 1.00000 1.20600 1.22100 14.00000 -D3ZERO Grimme’s -D3 (zero-damping) Dispersion Correction
HCTH120-D3BJ HCTH120 Pure-GGA Exchange-Correlation Functional 1.00000 1.08210 0.35630 4.33590 -D3BJ Grimme’s -D3 (BJ-damping) Dispersion Correction
HF+D   1.00000 20.00000 -DAS2010 Podeszwa and Szalewicz Dispersion Correction
M05-2X-D3 Heavily Parameterized Hybrid Meta-GGA XC Functional 1.00000 1.41700 14.00000 -D3ZERO Grimme’s -D3 (zero-damping) Dispersion Correction
M05-D3 Heavily Parameterized Hybrid Meta-GGA XC Functional 1.00000 0.59500 1.37300 14.00000 -D3ZERO Grimme’s -D3 (zero-damping) Dispersion Correction
PBE-D PBE GGA Exchange-Correlation Functional 0.75000 20.00000 -D2 Grimme’s -D2 Dispersion Correction
PBE-D1 PBE GGA Exchange-Correlation Functional 0.75000 23.00000 -D1 Grimme’s -D1 Dispersion Correction
PBE-D3 PBE GGA Exchange-Correlation Functional 1.00000 0.72200 1.21700 14.00000 -D3ZERO Grimme’s -D3 (zero-damping) Dispersion Correction
PBE-D3BJ PBE GGA Exchange-Correlation Functional 1.00000 0.78750 0.42890 4.44070 -D3BJ Grimme’s -D3 (BJ-damping) Dispersion Correction
PBE0-D PBE0 Hybrid GGA Exchange-Correlation Functional 0.60000 20.00000 -D2 Grimme’s -D2 Dispersion Correction
PBE0-D3 PBE0 Hybrid GGA Exchange-Correlation Functional 1.00000 0.92800 1.28700 14.00000 -D3ZERO Grimme’s -D3 (zero-damping) Dispersion Correction
PBE0-D3BJ PBE0 Hybrid GGA Exchange-Correlation Functional 1.00000 1.21770 0.41450 4.85930 -D3BJ Grimme’s -D3 (BJ-damping) Dispersion Correction
dlDF+D Dispersionless Hybrid Meta-GGA XC Functional 1.00000 -DAS2010 Podeszwa and Szalewicz Dispersion Correction
dlDF+D09 Dispersionless Hybrid Meta-GGA XC Functional 1.00000 -DAS2009 Podeszwa and Szalewicz Dispersion Correction
wB97X-D Parameterized Hybrid LRC B97 GGA XC Functional with Dispersion 1.00000 6.00000 -CHG Chai and Head-Gordon Dispersion Correction

Table Of Contents

Previous topic

<no title>

Next topic

<no title>

This Page