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DFT functionals available in PSI4
Name Description GGA? Meta? X_LRC? X_Hybrid? C_LRC? C_Hybrid? Dispersion? Dispersion Description
B3LYP B3LYP Hybrid-GGA Exchange-Correlation Functional Y 0.200000
B3LYP-D B3LYP Hybrid-GGA Exchange-Correlation Functional Y 0.200000 -D2 Grimme’s -D2 Dispersion Correction
B3LYP5 B3LYP5 Hybrid-GGA Exchange-Correlation Functional Y 0.200000
B3LYP5-D B3LYP5 Hybrid-GGA Exchange-Correlation Functional Y 0.200000 -D2 Grimme’s -D2 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
BLYP BLYP GGA Exchange-Correlation Functional Y
BLYP-D BLYP GGA Exchange-Correlation Functional Y -D2 Grimme’s -D2 Dispersion Correction
BP86 BP86 GGA Exchange-Correlation Functional Y
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
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
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
PBE0 PBE0 Hybrid GGA Exchange-Correlation Functional Y 0.250000
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
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
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
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

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