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
B1LYP B1LYP Hyb-GGA Exchange-Correlation Functional Y 0.250000
B1LYP-D3BJ B1LYP-d3bj Hyb-GGA Exchange-Correlation Functional Y 0.250000 Y  
B1PW91 B1PW91 Hyb-GGA Exchange-Correlation Functional Y 0.250000
B1WC B1WC Hyb-GGA Exchange-Correlation Functional Y 0.160000
B2GPPLYP B2GPPLYP Double Hybrid Exchange-Correlation Functional Y 0.650000 0.360000
B2GPPLYP-D3BJ B2GPPLYP Double Hybrid Exchange-Correlation Functional Y 0.650000 0.360000 Y  
B2GPPLYP-NL B2GPPLYP Double Hybrid Exchange-Correlation Functional Y 0.650000 0.360000
B2PLYP B2PLYP Double Hybrid Exchange-Correlation Functional Y 0.530000 0.270000
B2PLYP-D3BJ B2PLYP Double Hybrid Exchange-Correlation Functional Y 0.530000 0.270000 Y  
B2PLYP-D3MBJ B2PLYP Double Hybrid Exchange-Correlation Functional Y 0.530000 0.270000 Y  
B2PLYP-NL B2PLYP Double Hybrid Exchange-Correlation Functional Y 0.530000 0.270000
B3LYP B3LYP Hyb-GGA Exchange-Correlation Functional Y 0.200000
B3LYP-D3BJ B3LYP-d3bj Hyb-GGA Exchange-Correlation Functional Y 0.200000 Y  
B3LYP-D3MBJ B3LYP-d3mbj Hyb-GGA Exchange-Correlation Functional Y 0.200000 Y  
B3LYP-NL B3LYP-nl Hyb-GGA Exchange-Correlation Functional Y 0.200000
B3LYP5 B3LYP5 Hyb-GGA Exchange-Correlation Functional Y 0.200000
B3LYPS B3LYPs Hyb-GGA Exchange-Correlation Functional Y 0.150000
B3P86 B3P86 Hyb-GGA Exchange-Correlation Functional Y 0.200000
B3P86-D3BJ B3P86-d3bj Hyb-GGA Exchange-Correlation Functional Y 0.200000 Y  
B3PW91 B3PW91 Hyb-GGA Exchange-Correlation Functional Y 0.200000
B3PW91-D3BJ B3PW91-d3bj Hyb-GGA Exchange-Correlation Functional Y 0.200000 Y  
B3PW91-NL B3PW91-nl Hyb-GGA Exchange-Correlation Functional Y 0.200000
B5050LYP B5050LYP Hyb-GGA Exchange-Correlation Functional Y 0.500000
B86B95 B86B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.280000
B86BPBE B86BPBE GGA Exchange-Correlation Functional Y
B88B95 B88B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.280000
B88B95-D3BJ B88B95-d3bj Hyb-GGA Exchange-Correlation Functional Y Y 0.280000 Y  
B97 B97 Hyb-GGA Exchange-Correlation Functional Y 0.194300
B97-1 B97-1 Hyb-GGA Exchange-Correlation Functional Y 0.210000
B97-1-D3BJ B97-1-d3bj Hyb-GGA Exchange-Correlation Functional Y 0.210000 Y  
B97-1P B97-1p Hyb-GGA Exchange-Correlation Functional Y 0.150000
B97-2 B97-2 Hyb-GGA Exchange-Correlation Functional Y 0.210000
B97-2-D3BJ B97-2-d3bj Hyb-GGA Exchange-Correlation Functional Y 0.210000 Y  
B97-3 B97-3 Hyb-GGA Exchange-Correlation Functional Y 0.269288
B97-D B97-D GGA Exchange-Correlation Functional Y Y  
B97-D3 B97-D3 GGA Exchange-Correlation Functional Y Y  
B97-D3BJ B97-D3BJ GGA Exchange-Correlation Functional Y Y  
B97-D3M B97-D3M GGA Exchange-Correlation Functional Y Y  
B97-D3MBJ B97-D3MBJ GGA Exchange-Correlation Functional Y Y  
B97-GGA1 B97-GGA1 GGA Exchange-Correlation Functional Y
B97-K B97-K Hyb-GGA Exchange-Correlation Functional Y 0.420000
B97M-V B97M-V GGA Exchange-Correlation Functional Y Y
BB1K BB1K Hyb-GGA Exchange-Correlation Functional Y Y 0.420000
BHANDH BHandH Hyb-GGA Exchange-Correlation Functional Y 0.500000
BHANDHLYP BHandHLYP Hyb-GGA Exchange-Correlation Functional Y 0.500000
BLYP BLYP GGA Exchange-Correlation Functional Y
BLYP-D3BJ BLYP GGA Exchange-Correlation Functional Y Y  
BLYP-D3MBJ BLYP GGA Exchange-Correlation Functional Y Y  
BLYP-NL BLYP GGA Exchange-Correlation Functional Y
BOP BOP GGA Exchange-Correlation Functional Y
BOP-D3BJ BOP GGA Exchange-Correlation Functional Y Y  
BP86 BP86 GGA Exchange-Correlation Functional Y
BP86-D3BJ BP86 GGA Exchange-Correlation Functional Y Y  
BP86-D3MBJ BP86 GGA Exchange-Correlation Functional Y Y  
BP86-NL BP86 GGA Exchange-Correlation Functional Y
CAM-B3LYP CAM-B3LYP Hyb-GGA Exchange-Correlation Functional Y 0.330000 0.190000
CAM-B3LYP-D3BJ CAM-B3LYP-d3bj Hyb-GGA Exchange-Correlation Functional Y 0.330000 0.190000 Y  
CAP0 CAP0 Hyb-GGA Exchange-Correlation Functional Y 0.250000
CORE-DSD-BLYP DSD-BLYP SCS Double Hybrid XC Functional (full-core param.) Y 0.690000 1.000000 0.370000 / 0.460000 Y  
CORE-DSD-BLYP-D3BJ DSD-BLYP SCS Double Hybrid XC Functional (full-core param.) Y 0.690000 1.000000 0.370000 / 0.460000 Y  
DLDF Dispersionless Hybrid Meta-GGA XC Functional Y Y 0.614413
DLDF+D09 Dispersionless Hybrid Meta-GGA XC Functional Y Y 0.614413
DLDF+D10 Dispersionless Hybrid Meta-GGA XC Functional Y Y 0.614413
DSD-BLYP DSD-BLYP SCS Double Hybrid XC Functional (not dispersion corrected) Y 0.750000 1.000000 0.600000 / 0.460000
DSD-BLYP-D3BJ DSD-BLYP-D3BJ Dispersion-corrected SCS Double Hybrid XC Functional Y 0.710000 1.000000 0.400000 / 0.470000 Y  
DSD-BLYP-NL DSD-BLYP-NL (D3BJ,FC parameters) VV10 SCS Double Hybrid XC Functional Y 0.710000 1.000000 0.400000 / 0.470000
DSD-PBEB95 DSD-PBEB95 SCS Double Hybrid Meta-GGA XC Functional (not dispersion corrected) Y Y 0.690000 1.000000 0.220000 / 0.480000
DSD-PBEB95-D3BJ DSD-PBEB95-D3BJ Dispersion-corrected SCS Double Hybrid Meta-GGA XC Functional Y Y 0.660000 1.000000 0.090000 / 0.460000 Y  
DSD-PBEB95-NL DSD-PBEB95-NL (D3BJ parameters) VV10 SCS Double Hybrid Meta-GGA XC Functional Y Y 0.660000 1.000000 0.090000 / 0.460000
DSD-PBEP86 DSD-PBEP86 SCS Double Hybrid XC Functional (not dispersion corrected) Y 0.720000 1.000000 0.360000 / 0.510000
DSD-PBEP86-D3BJ DSD-PBEP86-D3BJ Dispersion-corrected SCS Double Hybrid XC Functional Y 0.690000 1.000000 0.220000 / 0.520000 Y  
DSD-PBEP86-NL DSD-PBEP86-NL (D3BJ parameters) VV10 SCS Double Hybrid XC Functional Y 0.690000 1.000000 0.220000 / 0.520000
DSD-PBEPBE DSD-PBEPBE SCS Double Hybrid XC Functional (not dispersion corrected) Y 0.720000 1.000000 0.310000 / 0.540000
DSD-PBEPBE-D3BJ DSD-PBEPBE-D3BJ Dispersion-corrected SCS Double Hybrid XC Functional Y 0.680000 1.000000 0.130000 / 0.550000 Y  
DSD-PBEPBE-NL DSD-PBEPBE-NL (D3BJ parameters) VV10 SCS Double Hybrid XC Functional Y 0.680000 1.000000 0.130000 / 0.550000
EDF1 EDF1 GGA Exchange-Correlation Functional Y
EDF2 EDF2 Hyb-GGA Exchange-Correlation Functional Y 0.169500
FT97 FT97 GGA Exchange-Correlation Functional Y
GAM GAM GGA Minessota Exchange-Correlation Functional Y
HCTH120 HCTH120 GGA Exchange-Correlation Functional Y
HCTH120-D3BJ HCTH120-d3bj GGA Exchange-Correlation Functional Y Y  
HCTH147 HCTH147 GGA Exchange-Correlation Functional Y
HCTH407 HCTH407 GGA Exchange-Correlation Functional Y
HCTH407-D3BJ HCTH407-d3bj GGA Exchange-Correlation Functional Y Y  
HCTH407P HCTH407P GGA Exchange-Correlation Functional Y
HCTH93 HCTH93 GGA Exchange-Correlation Functional Y
HCTHP14 HCTHP14 GGA Exchange-Correlation Functional Y
HCTHP76 HCTHP76 GGA Exchange-Correlation Functional Y
HF   1.000000
HF+D   1.000000
HF-D3BJ   1.000000 Y  
HF-NL   Y 1.000000
HF3C Hartree Fock based 3C composite method with minimal basis set, gCP and D3(BJ) 1.000000
HJS-B88 HJS-B88 Hyb-GGA Exchange-Correlation Functional Y 0.110000 0.250000
HJS-B97X HJS-B97X Hyb-GGA Exchange-Correlation Functional Y 0.110000 0.250000
HJS-PBE HJS-PBE Hyb-GGA Exchange-Correlation Functional Y 0.110000 0.250000
HJS-PBE-SOL HJS-PBE-SOL Hyb-GGA Exchange-Correlation Functional Y 0.110000 0.250000
HPBEINT HPBEINT Hyb-GGA Exchange-Correlation Functional Y 0.166667
HSE03 HSE03 Hyb-GGA Exchange-Correlation Functional Y 0.106066 0.250000
HSE03-D3BJ HSE03-d3bj Hyb-GGA Exchange-Correlation Functional Y 0.106066 0.250000 Y  
HSE06 HSE06 Hyb-GGA Exchange-Correlation Functional Y 0.110000 0.250000
HSE06-D3BJ HSE06-d3bj Hyb-GGA Exchange-Correlation Functional Y 0.110000 0.250000 Y  
KSDT KSDT Exchange-Correlation Functional
KT2 KT2 GGA Exchange-Correlation Functional Y
LC-VV10 LC-VV10 GGA Exchange-Correlation Functional Y 0.450000
LRC-WPBE LRC-WPBE GGA Exchange-Correlation Functional Y 0.300000
LRC-WPBEH LRC-wPBEh Hyb-GGA Exchange-Correlation Functional Y 0.200000 0.200000
M05 M05 Meta-GGA XC Functional Y Y 0.280000
M05-2X Heavily Parameterized Hybrid M05-2X Meta-GGA XC Functional Y Y 0.560000
M06 M06 Meta-GGA XC Functional Y Y 0.270000
M06-2X Hybrid M06-2X Meta-GGA XC Functional Y Y 0.540000
M06-HF Minnesota M06-HF Hybrid XC Functional Y Y 1.000000
M06-L M06-L Meta-GGA XC Functional Y Y
M08-HX Minnesota M08-HX Hybrid XC Functional Y Y 0.522300
M08-SO Minnesota M08-SO Hybrid XC Functional Y Y 0.567900
M11 M11 Meta-GGA XC Functional Y Y 0.250000 0.428000
M11-D3BJ M11 Meta-GGA XC Functional Y Y 0.250000 0.428000 Y  
M11-L M11-L Meta-GGA XC Functional Y Y
M11-L-D3BJ M11-L Meta-GGA XC Functional Y Y Y  
MB3LYP-RC04 MB3LYP-RC04 Hyb-GGA Exchange-Correlation Functional Y 0.200000
MGGA_MS0 MGGA_MS0 Meta-GGA XC Functional Y Y
MGGA_MS1 MGGA_MS1 Meta-GGA XC Functional Y Y
MGGA_MS2 MGGA_MS2 Meta-GGA XC Functional Y Y
MGGA_MS2H MGGA_MS2h Hybrid Meta-GGA XC Functional Y Y 0.090000
MGGA_MVS MGGA_MVS Meta-GGA XC Functional Y Y
MGGA_MVSH MGGA_MV2h Hybrid Meta-GGA XC Functional Y Y 0.250000
MN12-L MN12-L Meta-GGA XC Functional Y Y
MN12-L-D3BJ MN12-L Meta-GGA XC Functional Y Y Y  
MN12-SX MN12-SX Meta-GGA Hybrid Screened Exchange-Correlation Functional Y Y 0.110000 0.250000
MN12-SX-D3BJ MN12-SX Meta-GGA Hybrid Screened Exchange-Correlation Functional Y Y 0.110000 0.250000 Y  
MN15 MN15 Hybrid Meta-GGA Exchange-Correlation Functional Y Y 0.440000
MN15-D3BJ MN15 Hybrid Meta-GGA Exchange-Correlation Functional Y Y 0.440000 Y  
MN15-L MN15-L Meta-GGA XC Functional Y Y
MOHLYP MOHLYP GGA Exchange-Correlation Functional Y
MOHLYP2 MOHLYP2 GGA Exchange-Correlation Functional Y
MPW1B95 mPW1B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.310000
MPW1B95-D3BJ mPW1B95-d3bj Hyb-GGA Exchange-Correlation Functional Y Y 0.310000 Y  
MPW1K mPW1K Hyb-GGA Exchange-Correlation Functional Y 0.428000
MPW1LYP mPW1LYP Hybrid GGA Exchange-Correlation Functional Y 0.250000
MPW1PBE mPW1PBE Hybrid GGA Exchange-Correlation Functional Y 0.250000
MPW1PW mPW1PW Hyb-GGA Exchange-Correlation Functional Y 0.250000
MPW1PW-D3BJ mPW1PW-d3bj Hyb-GGA Exchange-Correlation Functional Y 0.250000 Y  
MPW3LYP mPW3LYP Hyb-GGA Exchange-Correlation Functional Y 0.218000
MPW3PW mPW3PW Hyb-GGA Exchange-Correlation Functional Y 0.200000
MPWB1K mPWB1K Hyb-GGA Exchange-Correlation Functional Y Y 0.440000
MPWB1K-D3BJ mPWB1K-d3bj Hyb-GGA Exchange-Correlation Functional Y Y 0.440000 Y  
MPWLYP1M mPWLYP1M Hyb-GGA Exchange-Correlation Functional Y 0.050000
MPWLYP1W mPWLYP1W GGA Exchange-Correlation Functional Y
MPWPW mPWPW GGA Exchange-Correlation Functional Y
N12 N12 nonseparable GGA Exchange-Correlation Functional Y
N12-D3BJ N12 nonseparable GGA Exchange-Correlation Functional Y Y  
N12-SX N12-SX Hybrid nonseparable GGA Exchange-Correlation Functional Y 0.110000 0.250000
N12-SX-D3BJ N12-SX Hybrid nonseparable GGA Exchange-Correlation Functional Y 0.110000 0.250000 Y  
O3LYP O3LYP Hyb-GGA Exchange-Correlation Functional Y 0.116100
O3LYP-D3BJ O3LYP-d3bj Hyb-GGA Exchange-Correlation Functional Y 0.116100 Y  
OBLYP-D OBLYP-D GGA Exchange-Correlation Functional Y Y  
OP-PBE BP86 GGA Exchange-Correlation Functional Y
OPBE-D OPBE-D GGA Exchange-Correlation Functional Y Y  
OPWLYP-D OPWLYP-D GGA Exchange-Correlation Functional Y Y  
OTPSS-D OTPSS-D GGA Exchange-Correlation Functional Y Y Y  
PBE PBE GGA Exchange-Correlation Functional Y
PBE-D3BJ PBE GGA Exchange-Correlation Functional Y Y  
PBE-D3MBJ PBE GGA Exchange-Correlation Functional Y Y  
PBE-NL PBE GGA Exchange-Correlation Functional Y
PBE0 PBE0 Hyb-GGA Exchange-Correlation Functional Y 0.250000
PBE0-13 PBE0-13 Hyb-GGA Exchange-Correlation Functional Y 0.333333
PBE0-2 PBE0-2 Double Hybrid Exchange-Correlation Functional Y 0.793701 0.500000
PBE0-D3BJ PBE0-d3bj Hyb-GGA Exchange-Correlation Functional Y 0.250000 Y  
PBE0-D3MBJ PBE0-d3mbj Hyb-GGA Exchange-Correlation Functional Y 0.250000 Y  
PBE0-DH PBE0-DH Double Hybrid Exchange-Correlation Functional Y 0.500000 0.125000 Y  
PBE0-NL PBE0-nl Hyb-GGA Exchange-Correlation Functional Y 0.250000
PBE1W PBE1W GGA Exchange-Correlation Functional Y
PBE50 PBE50 Hybrid GGA Exchange-Correlation Functional Y 0.500000
PBEH3C PBE Hybrid based 3C composite method with a small basis set, gCP and D3(BJ) Y 0.420000
PBELYP1W PBELYP1W GGA Exchange-Correlation Functional Y
PKZB PKZB Meta-GGA XC Functional Y Y
PTPSS PTPSS SOS Double Hybrid XC Functional Y Y 0.500000 1.000000 0.000000 / 0.375000
PTPSS-D3BJ PTPSS SOS Double Hybrid XC Functional Y Y 0.500000 1.000000 0.000000 / 0.375000 Y  
PW6B95 PW6B95 Hybrid Meta-GGA XC Functional Y Y 0.280000
PW6B95-D3BJ PW6B95 Hybrid Meta-GGA XC Functional Y Y 0.280000 Y  
PW86B95 PW86B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.290000
PW86PBE PW86PBE GGA Exchange-Correlation Functional Y
PW91 PW91 GGA Exchange-Correlation Functional Y
PW91-D3BJ PW91 GGA Exchange-Correlation Functional Y Y  
PWB6K PWB6K Hyb-GGA Exchange-Correlation Functional Y Y 0.460000
PWB6K-D3BJ PWB6K-d3bj Hyb-GGA Exchange-Correlation Functional Y Y 0.460000 Y  
PWPB95 PWPB95 SOS Double Hybrid XC Functional Y Y 0.500000 1.000000 0.000000 / 0.269000
PWPB95-D3BJ PWPB95 SOS Double Hybrid XC Functional Y Y 0.500000 1.000000 0.000000 / 0.269000 Y  
PWPB95-NL PWPB95 SOS Double Hybrid XC Functional Y Y 0.500000 1.000000 0.000000 / 0.269000
REVB3LYP revB3LYP Hyb-GGA Exchange-Correlation Functional Y 0.200000
REVPBE revPBE GGA Exchange-Correlation Functional Y
REVPBE-D3BJ revPBE GGA Exchange-Correlation Functional Y Y  
REVPBE-NL revPBE GGA Exchange-Correlation Functional Y
REVPBE0 revPBE0 Hybrid GGA Exchange-Correlation Functional Y 0.250000
REVPBE0-D3BJ revPBE0 Hybrid GGA Exchange-Correlation Functional Y 0.250000 Y  
REVPBE0-NL revPBE0 Hybrid GGA Exchange-Correlation Functional Y 0.250000
REVTPSS revised TPSS Meta-GGA XC Functional Y Y
REVTPSS-D3BJ revised TPSS Meta-GGA XC Functional Y Y Y  
REVTPSSH revTPSSh Hyb-GGA Exchange-Correlation Functional Y Y 0.100000
REVTPSSH-D3BJ revTPSSh-d3bj Hyb-GGA Exchange-Correlation Functional Y Y 0.100000 Y  
RPBE RPBE GGA Exchange-Correlation Functional Y
RPBE-D3BJ RPBE GGA Exchange-Correlation Functional Y Y  
SB98-1A SB98-1a Hyb-GGA Exchange-Correlation Functional Y 0.229015
SB98-1B SB98-1b Hyb-GGA Exchange-Correlation Functional Y 0.199352
SB98-1C SB98-1c Hyb-GGA Exchange-Correlation Functional Y 0.192416
SB98-2A SB98-2a Hyb-GGA Exchange-Correlation Functional Y 0.232055
SB98-2B SB98-2b Hyb-GGA Exchange-Correlation Functional Y 0.237978
SB98-2C SB98-2c Hyb-GGA Exchange-Correlation Functional Y 0.219847
SOGGA SOGGA Exchange + PBE Correlation Functional Y
SOGGA11 SOGGA11 Exchange-Correlation Functional Y
SOGGA11-X SOGGA11-X Hybrid Exchange-Correlation Functional Y 0.401500
SOGGA11-X-D3BJ SOGGA11-X Hybrid Exchange-Correlation Functional Y 0.401500 Y  
SVWN SVWN3 (RPA) LSDA Functional
TETER93 TETER93 Exchange-Correlation Functional
TH-FC TH-FC GGA Exchange-Correlation Functional Y
TH-FCFO TH-FCFO GGA Exchange-Correlation Functional Y
TH-FCO TH-FCO GGA Exchange-Correlation Functional Y
TH-FL TH-FL GGA Exchange-Correlation Functional Y
TH1 TH1 GGA Exchange-Correlation Functional Y
TH2 TH2 GGA Exchange-Correlation Functional Y
TH3 TH3 GGA Exchange-Correlation Functional Y
TH4 TH4 GGA Exchange-Correlation Functional Y
TPSS TPSS Meta-GGA XC Functional Y Y
TPSS-D3BJ TPSS Meta-GGA XC Functional Y Y Y  
TPSS-NL TPSS Meta-GGA XC Functional Y Y
TPSSH TPSSh Hyb-GGA Exchange-Correlation Functional Y Y 0.100000
TPSSH-D3BJ TPSSh-d3bj Hyb-GGA Exchange-Correlation Functional Y Y 0.100000 Y  
TPSSH-NL TPSSh-nl Hyb-GGA Exchange-Correlation Functional Y Y 0.100000
TPSSLYP1W TPSSLYP1W GGA Exchange-Correlation Functional Y Y
TUNED-CAM-B3LYP TUNED-CAM-B3LYP Hyb-GGA Exchange-Correlation Functional Y 0.150000 0.079900
VSXC VSXC Meta-GGA XC Functional Y Y
VV10 VV10 GGA Exchange-Correlation Functional Y
WB97 wB97 GGA Exchange-Correlation Functional Y 0.400000
WB97M-V wB97M-V Hyb-GGA Exchange-Correlation Functional Y Y 0.300000 0.150000
WB97X wB97X Hyb-GGA Exchange-Correlation Functional Y 0.300000 0.157706
WB97X-D wB97X-D Hyb-GGA Exchange-Correlation Functional Y 0.200000 0.222036 Y  
WB97X-V wB97X-V Hyb-GGA Exchange-Correlation Functional Y 0.300000 0.167000
WPBE PBE SR-XC Functional (HJS Model) Y 0.400000
WPBE-D3BJ PBE SR-XC Functional (HJS Model) Y 0.400000 Y  
WPBE-D3MBJ PBE SR-XC Functional (HJS Model) Y 0.400000 Y  
WPBE0 PBE0 SR-XC Functional (HJS Model) Y 0.300000 0.250000
X1B95 X1B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.300000
X3LYP X3LYP Hyb-GGA Exchange-Correlation Functional Y 0.218000
X3LYP-D3BJ X3LYP-d3bj Hyb-GGA Exchange-Correlation Functional Y 0.218000 Y  
XB1K XB1K Hyb-GGA Exchange-Correlation Functional Y Y 0.430000
XLYP XLYP GGA Exchange-Correlation Functional Y
XLYP-D3BJ XLYP-d3bj GGA Exchange-Correlation Functional Y Y  
ZLP ZLP GGA Exchange-Correlation Functional Y Y

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
B86BPBE B86BPBE GGA Exchange-Correlation Functional Y
B97-D B97-D GGA Exchange-Correlation Functional Y Y  
B97-D3 B97-D3 GGA Exchange-Correlation Functional Y Y  
B97-D3BJ B97-D3BJ GGA Exchange-Correlation Functional Y Y  
B97-D3M B97-D3M GGA Exchange-Correlation Functional Y Y  
B97-D3MBJ B97-D3MBJ GGA Exchange-Correlation Functional Y Y  
B97-GGA1 B97-GGA1 GGA Exchange-Correlation Functional Y
BLYP BLYP GGA Exchange-Correlation Functional Y
BLYP-D3BJ BLYP GGA Exchange-Correlation Functional Y Y  
BLYP-D3MBJ BLYP GGA Exchange-Correlation Functional Y Y  
BLYP-NL BLYP GGA Exchange-Correlation Functional Y
BOP BOP GGA Exchange-Correlation Functional Y
BOP-D3BJ BOP GGA Exchange-Correlation Functional Y Y  
BP86 BP86 GGA Exchange-Correlation Functional Y
BP86-D3BJ BP86 GGA Exchange-Correlation Functional Y Y  
BP86-D3MBJ BP86 GGA Exchange-Correlation Functional Y Y  
BP86-NL BP86 GGA Exchange-Correlation Functional Y
EDF1 EDF1 GGA Exchange-Correlation Functional Y
FT97 FT97 GGA Exchange-Correlation Functional Y
GAM GAM GGA Minessota Exchange-Correlation Functional Y
HCTH120 HCTH120 GGA Exchange-Correlation Functional Y
HCTH120-D3BJ HCTH120-d3bj GGA Exchange-Correlation Functional Y Y  
HCTH147 HCTH147 GGA Exchange-Correlation Functional Y
HCTH407 HCTH407 GGA Exchange-Correlation Functional Y
HCTH407-D3BJ HCTH407-d3bj GGA Exchange-Correlation Functional Y Y  
HCTH407P HCTH407P GGA Exchange-Correlation Functional Y
HCTH93 HCTH93 GGA Exchange-Correlation Functional Y
HCTHP14 HCTHP14 GGA Exchange-Correlation Functional Y
HCTHP76 HCTHP76 GGA Exchange-Correlation Functional Y
KT2 KT2 GGA Exchange-Correlation Functional Y
MOHLYP MOHLYP GGA Exchange-Correlation Functional Y
MOHLYP2 MOHLYP2 GGA Exchange-Correlation Functional Y
MPWLYP1W mPWLYP1W GGA Exchange-Correlation Functional Y
MPWPW mPWPW GGA Exchange-Correlation Functional Y
N12 N12 nonseparable GGA Exchange-Correlation Functional Y
N12-D3BJ N12 nonseparable GGA Exchange-Correlation Functional Y Y  
OBLYP-D OBLYP-D GGA Exchange-Correlation Functional Y Y  
OP-PBE BP86 GGA Exchange-Correlation Functional Y
OPBE-D OPBE-D GGA Exchange-Correlation Functional Y Y  
OPWLYP-D OPWLYP-D GGA Exchange-Correlation Functional Y Y  
PBE PBE GGA Exchange-Correlation Functional Y
PBE-D3BJ PBE GGA Exchange-Correlation Functional Y Y  
PBE-D3MBJ PBE GGA Exchange-Correlation Functional Y Y  
PBE-NL PBE GGA Exchange-Correlation Functional Y
PBE1W PBE1W GGA Exchange-Correlation Functional Y
PBELYP1W PBELYP1W GGA Exchange-Correlation Functional Y
PW86PBE PW86PBE GGA Exchange-Correlation Functional Y
PW91 PW91 GGA Exchange-Correlation Functional Y
PW91-D3BJ PW91 GGA Exchange-Correlation Functional Y Y  
REVPBE revPBE GGA Exchange-Correlation Functional Y
REVPBE-D3BJ revPBE GGA Exchange-Correlation Functional Y Y  
REVPBE-NL revPBE GGA Exchange-Correlation Functional Y
RPBE RPBE GGA Exchange-Correlation Functional Y
RPBE-D3BJ RPBE GGA Exchange-Correlation Functional Y Y  
SOGGA SOGGA Exchange + PBE Correlation Functional Y
SOGGA11 SOGGA11 Exchange-Correlation Functional Y
TH-FC TH-FC GGA Exchange-Correlation Functional Y
TH-FCFO TH-FCFO GGA Exchange-Correlation Functional Y
TH-FCO TH-FCO GGA Exchange-Correlation Functional Y
TH-FL TH-FL GGA Exchange-Correlation Functional Y
TH1 TH1 GGA Exchange-Correlation Functional Y
TH2 TH2 GGA Exchange-Correlation Functional Y
TH3 TH3 GGA Exchange-Correlation Functional Y
TH4 TH4 GGA Exchange-Correlation Functional Y
VV10 VV10 GGA Exchange-Correlation Functional Y
XLYP XLYP GGA Exchange-Correlation Functional Y
XLYP-D3BJ XLYP-d3bj GGA Exchange-Correlation Functional Y Y  

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
B86B95 B86B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.280000
B88B95 B88B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.280000
B88B95-D3BJ B88B95-d3bj Hyb-GGA Exchange-Correlation Functional Y Y 0.280000 Y  
B97M-V B97M-V GGA Exchange-Correlation Functional Y Y
BB1K BB1K Hyb-GGA Exchange-Correlation Functional Y Y 0.420000
DLDF Dispersionless Hybrid Meta-GGA XC Functional Y Y 0.614413
DLDF+D09 Dispersionless Hybrid Meta-GGA XC Functional Y Y 0.614413
DLDF+D10 Dispersionless Hybrid Meta-GGA XC Functional Y Y 0.614413
DSD-PBEB95 DSD-PBEB95 SCS Double Hybrid Meta-GGA XC Functional (not dispersion corrected) Y Y 0.690000 1.000000 0.220000 / 0.480000
DSD-PBEB95-D3BJ DSD-PBEB95-D3BJ Dispersion-corrected SCS Double Hybrid Meta-GGA XC Functional Y Y 0.660000 1.000000 0.090000 / 0.460000 Y  
DSD-PBEB95-NL DSD-PBEB95-NL (D3BJ parameters) VV10 SCS Double Hybrid Meta-GGA XC Functional Y Y 0.660000 1.000000 0.090000 / 0.460000
M05 M05 Meta-GGA XC Functional Y Y 0.280000
M05-2X Heavily Parameterized Hybrid M05-2X Meta-GGA XC Functional Y Y 0.560000
M06 M06 Meta-GGA XC Functional Y Y 0.270000
M06-2X Hybrid M06-2X Meta-GGA XC Functional Y Y 0.540000
M06-HF Minnesota M06-HF Hybrid XC Functional Y Y 1.000000
M06-L M06-L Meta-GGA XC Functional Y Y
M08-HX Minnesota M08-HX Hybrid XC Functional Y Y 0.522300
M08-SO Minnesota M08-SO Hybrid XC Functional Y Y 0.567900
M11 M11 Meta-GGA XC Functional Y Y 0.250000 0.428000
M11-D3BJ M11 Meta-GGA XC Functional Y Y 0.250000 0.428000 Y  
M11-L M11-L Meta-GGA XC Functional Y Y
M11-L-D3BJ M11-L Meta-GGA XC Functional Y Y Y  
MGGA_MS0 MGGA_MS0 Meta-GGA XC Functional Y Y
MGGA_MS1 MGGA_MS1 Meta-GGA XC Functional Y Y
MGGA_MS2 MGGA_MS2 Meta-GGA XC Functional Y Y
MGGA_MS2H MGGA_MS2h Hybrid Meta-GGA XC Functional Y Y 0.090000
MGGA_MVS MGGA_MVS Meta-GGA XC Functional Y Y
MGGA_MVSH MGGA_MV2h Hybrid Meta-GGA XC Functional Y Y 0.250000
MN12-L MN12-L Meta-GGA XC Functional Y Y
MN12-L-D3BJ MN12-L Meta-GGA XC Functional Y Y Y  
MN12-SX MN12-SX Meta-GGA Hybrid Screened Exchange-Correlation Functional Y Y 0.110000 0.250000
MN12-SX-D3BJ MN12-SX Meta-GGA Hybrid Screened Exchange-Correlation Functional Y Y 0.110000 0.250000 Y  
MN15 MN15 Hybrid Meta-GGA Exchange-Correlation Functional Y Y 0.440000
MN15-D3BJ MN15 Hybrid Meta-GGA Exchange-Correlation Functional Y Y 0.440000 Y  
MN15-L MN15-L Meta-GGA XC Functional Y Y
MPW1B95 mPW1B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.310000
MPW1B95-D3BJ mPW1B95-d3bj Hyb-GGA Exchange-Correlation Functional Y Y 0.310000 Y  
MPWB1K mPWB1K Hyb-GGA Exchange-Correlation Functional Y Y 0.440000
MPWB1K-D3BJ mPWB1K-d3bj Hyb-GGA Exchange-Correlation Functional Y Y 0.440000 Y  
OTPSS-D OTPSS-D GGA Exchange-Correlation Functional Y Y Y  
PKZB PKZB Meta-GGA XC Functional Y Y
PTPSS PTPSS SOS Double Hybrid XC Functional Y Y 0.500000 1.000000 0.000000 / 0.375000
PTPSS-D3BJ PTPSS SOS Double Hybrid XC Functional Y Y 0.500000 1.000000 0.000000 / 0.375000 Y  
PW6B95 PW6B95 Hybrid Meta-GGA XC Functional Y Y 0.280000
PW6B95-D3BJ PW6B95 Hybrid Meta-GGA XC Functional Y Y 0.280000 Y  
PW86B95 PW86B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.290000
PWB6K PWB6K Hyb-GGA Exchange-Correlation Functional Y Y 0.460000
PWB6K-D3BJ PWB6K-d3bj Hyb-GGA Exchange-Correlation Functional Y Y 0.460000 Y  
PWPB95 PWPB95 SOS Double Hybrid XC Functional Y Y 0.500000 1.000000 0.000000 / 0.269000
PWPB95-D3BJ PWPB95 SOS Double Hybrid XC Functional Y Y 0.500000 1.000000 0.000000 / 0.269000 Y  
PWPB95-NL PWPB95 SOS Double Hybrid XC Functional Y Y 0.500000 1.000000 0.000000 / 0.269000
REVTPSS revised TPSS Meta-GGA XC Functional Y Y
REVTPSS-D3BJ revised TPSS Meta-GGA XC Functional Y Y Y  
REVTPSSH revTPSSh Hyb-GGA Exchange-Correlation Functional Y Y 0.100000
REVTPSSH-D3BJ revTPSSh-d3bj Hyb-GGA Exchange-Correlation Functional Y Y 0.100000 Y  
TPSS TPSS Meta-GGA XC Functional Y Y
TPSS-D3BJ TPSS Meta-GGA XC Functional Y Y Y  
TPSS-NL TPSS Meta-GGA XC Functional Y Y
TPSSH TPSSh Hyb-GGA Exchange-Correlation Functional Y Y 0.100000
TPSSH-D3BJ TPSSh-d3bj Hyb-GGA Exchange-Correlation Functional Y Y 0.100000 Y  
TPSSH-NL TPSSh-nl Hyb-GGA Exchange-Correlation Functional Y Y 0.100000
TPSSLYP1W TPSSLYP1W GGA Exchange-Correlation Functional Y Y
VSXC VSXC Meta-GGA XC Functional Y Y
WB97M-V wB97M-V Hyb-GGA Exchange-Correlation Functional Y Y 0.300000 0.150000
X1B95 X1B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.300000
XB1K XB1K Hyb-GGA Exchange-Correlation Functional Y Y 0.430000
ZLP ZLP GGA Exchange-Correlation Functional Y Y

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
CAM-B3LYP CAM-B3LYP Hyb-GGA Exchange-Correlation Functional Y 0.330000 0.190000
CAM-B3LYP-D3BJ CAM-B3LYP-d3bj Hyb-GGA Exchange-Correlation Functional Y 0.330000 0.190000 Y  
HJS-B88 HJS-B88 Hyb-GGA Exchange-Correlation Functional Y 0.110000 0.250000
HJS-B97X HJS-B97X Hyb-GGA Exchange-Correlation Functional Y 0.110000 0.250000
HJS-PBE HJS-PBE Hyb-GGA Exchange-Correlation Functional Y 0.110000 0.250000
HJS-PBE-SOL HJS-PBE-SOL Hyb-GGA Exchange-Correlation Functional Y 0.110000 0.250000
HSE03 HSE03 Hyb-GGA Exchange-Correlation Functional Y 0.106066 0.250000
HSE03-D3BJ HSE03-d3bj Hyb-GGA Exchange-Correlation Functional Y 0.106066 0.250000 Y  
HSE06 HSE06 Hyb-GGA Exchange-Correlation Functional Y 0.110000 0.250000
HSE06-D3BJ HSE06-d3bj Hyb-GGA Exchange-Correlation Functional Y 0.110000 0.250000 Y  
LC-VV10 LC-VV10 GGA Exchange-Correlation Functional Y 0.450000
LRC-WPBE LRC-WPBE GGA Exchange-Correlation Functional Y 0.300000
LRC-WPBEH LRC-wPBEh Hyb-GGA Exchange-Correlation Functional Y 0.200000 0.200000
M11 M11 Meta-GGA XC Functional Y Y 0.250000 0.428000
M11-D3BJ M11 Meta-GGA XC Functional Y Y 0.250000 0.428000 Y  
MN12-SX MN12-SX Meta-GGA Hybrid Screened Exchange-Correlation Functional Y Y 0.110000 0.250000
MN12-SX-D3BJ MN12-SX Meta-GGA Hybrid Screened Exchange-Correlation Functional Y Y 0.110000 0.250000 Y  
N12-SX N12-SX Hybrid nonseparable GGA Exchange-Correlation Functional Y 0.110000 0.250000
N12-SX-D3BJ N12-SX Hybrid nonseparable GGA Exchange-Correlation Functional Y 0.110000 0.250000 Y  
TUNED-CAM-B3LYP TUNED-CAM-B3LYP Hyb-GGA Exchange-Correlation Functional Y 0.150000 0.079900
WB97 wB97 GGA Exchange-Correlation Functional Y 0.400000
WB97M-V wB97M-V Hyb-GGA Exchange-Correlation Functional Y Y 0.300000 0.150000
WB97X wB97X Hyb-GGA Exchange-Correlation Functional Y 0.300000 0.157706
WB97X-D wB97X-D Hyb-GGA Exchange-Correlation Functional Y 0.200000 0.222036 Y  
WB97X-V wB97X-V Hyb-GGA Exchange-Correlation Functional Y 0.300000 0.167000
WPBE PBE SR-XC Functional (HJS Model) Y 0.400000
WPBE-D3BJ PBE SR-XC Functional (HJS Model) Y 0.400000 Y  
WPBE-D3MBJ PBE SR-XC Functional (HJS Model) Y 0.400000 Y  
WPBE0 PBE0 SR-XC Functional (HJS Model) Y 0.300000 0.250000

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
B1LYP B1LYP Hyb-GGA Exchange-Correlation Functional Y 0.250000
B1LYP-D3BJ B1LYP-d3bj Hyb-GGA Exchange-Correlation Functional Y 0.250000 Y  
B1PW91 B1PW91 Hyb-GGA Exchange-Correlation Functional Y 0.250000
B1WC B1WC Hyb-GGA Exchange-Correlation Functional Y 0.160000
B2GPPLYP B2GPPLYP Double Hybrid Exchange-Correlation Functional Y 0.650000 0.360000
B2GPPLYP-D3BJ B2GPPLYP Double Hybrid Exchange-Correlation Functional Y 0.650000 0.360000 Y  
B2GPPLYP-NL B2GPPLYP Double Hybrid Exchange-Correlation Functional Y 0.650000 0.360000
B2PLYP B2PLYP Double Hybrid Exchange-Correlation Functional Y 0.530000 0.270000
B2PLYP-D3BJ B2PLYP Double Hybrid Exchange-Correlation Functional Y 0.530000 0.270000 Y  
B2PLYP-D3MBJ B2PLYP Double Hybrid Exchange-Correlation Functional Y 0.530000 0.270000 Y  
B2PLYP-NL B2PLYP Double Hybrid Exchange-Correlation Functional Y 0.530000 0.270000
B3LYP B3LYP Hyb-GGA Exchange-Correlation Functional Y 0.200000
B3LYP-D3BJ B3LYP-d3bj Hyb-GGA Exchange-Correlation Functional Y 0.200000 Y  
B3LYP-D3MBJ B3LYP-d3mbj Hyb-GGA Exchange-Correlation Functional Y 0.200000 Y  
B3LYP-NL B3LYP-nl Hyb-GGA Exchange-Correlation Functional Y 0.200000
B3LYP5 B3LYP5 Hyb-GGA Exchange-Correlation Functional Y 0.200000
B3LYPS B3LYPs Hyb-GGA Exchange-Correlation Functional Y 0.150000
B3P86 B3P86 Hyb-GGA Exchange-Correlation Functional Y 0.200000
B3P86-D3BJ B3P86-d3bj Hyb-GGA Exchange-Correlation Functional Y 0.200000 Y  
B3PW91 B3PW91 Hyb-GGA Exchange-Correlation Functional Y 0.200000
B3PW91-D3BJ B3PW91-d3bj Hyb-GGA Exchange-Correlation Functional Y 0.200000 Y  
B3PW91-NL B3PW91-nl Hyb-GGA Exchange-Correlation Functional Y 0.200000
B5050LYP B5050LYP Hyb-GGA Exchange-Correlation Functional Y 0.500000
B86B95 B86B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.280000
B88B95 B88B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.280000
B88B95-D3BJ B88B95-d3bj Hyb-GGA Exchange-Correlation Functional Y Y 0.280000 Y  
B97 B97 Hyb-GGA Exchange-Correlation Functional Y 0.194300
B97-1 B97-1 Hyb-GGA Exchange-Correlation Functional Y 0.210000
B97-1-D3BJ B97-1-d3bj Hyb-GGA Exchange-Correlation Functional Y 0.210000 Y  
B97-1P B97-1p Hyb-GGA Exchange-Correlation Functional Y 0.150000
B97-2 B97-2 Hyb-GGA Exchange-Correlation Functional Y 0.210000
B97-2-D3BJ B97-2-d3bj Hyb-GGA Exchange-Correlation Functional Y 0.210000 Y  
B97-3 B97-3 Hyb-GGA Exchange-Correlation Functional Y 0.269288
B97-K B97-K Hyb-GGA Exchange-Correlation Functional Y 0.420000
BB1K BB1K Hyb-GGA Exchange-Correlation Functional Y Y 0.420000
BHANDH BHandH Hyb-GGA Exchange-Correlation Functional Y 0.500000
BHANDHLYP BHandHLYP Hyb-GGA Exchange-Correlation Functional Y 0.500000
CAM-B3LYP CAM-B3LYP Hyb-GGA Exchange-Correlation Functional Y 0.330000 0.190000
CAM-B3LYP-D3BJ CAM-B3LYP-d3bj Hyb-GGA Exchange-Correlation Functional Y 0.330000 0.190000 Y  
CAP0 CAP0 Hyb-GGA Exchange-Correlation Functional Y 0.250000
CORE-DSD-BLYP DSD-BLYP SCS Double Hybrid XC Functional (full-core param.) Y 0.690000 1.000000 0.370000 / 0.460000 Y  
CORE-DSD-BLYP-D3BJ DSD-BLYP SCS Double Hybrid XC Functional (full-core param.) Y 0.690000 1.000000 0.370000 / 0.460000 Y  
DLDF Dispersionless Hybrid Meta-GGA XC Functional Y Y 0.614413
DLDF+D09 Dispersionless Hybrid Meta-GGA XC Functional Y Y 0.614413
DLDF+D10 Dispersionless Hybrid Meta-GGA XC Functional Y Y 0.614413
DSD-BLYP DSD-BLYP SCS Double Hybrid XC Functional (not dispersion corrected) Y 0.750000 1.000000 0.600000 / 0.460000
DSD-BLYP-D3BJ DSD-BLYP-D3BJ Dispersion-corrected SCS Double Hybrid XC Functional Y 0.710000 1.000000 0.400000 / 0.470000 Y  
DSD-BLYP-NL DSD-BLYP-NL (D3BJ,FC parameters) VV10 SCS Double Hybrid XC Functional Y 0.710000 1.000000 0.400000 / 0.470000
DSD-PBEB95 DSD-PBEB95 SCS Double Hybrid Meta-GGA XC Functional (not dispersion corrected) Y Y 0.690000 1.000000 0.220000 / 0.480000
DSD-PBEB95-D3BJ DSD-PBEB95-D3BJ Dispersion-corrected SCS Double Hybrid Meta-GGA XC Functional Y Y 0.660000 1.000000 0.090000 / 0.460000 Y  
DSD-PBEB95-NL DSD-PBEB95-NL (D3BJ parameters) VV10 SCS Double Hybrid Meta-GGA XC Functional Y Y 0.660000 1.000000 0.090000 / 0.460000
DSD-PBEP86 DSD-PBEP86 SCS Double Hybrid XC Functional (not dispersion corrected) Y 0.720000 1.000000 0.360000 / 0.510000
DSD-PBEP86-D3BJ DSD-PBEP86-D3BJ Dispersion-corrected SCS Double Hybrid XC Functional Y 0.690000 1.000000 0.220000 / 0.520000 Y  
DSD-PBEP86-NL DSD-PBEP86-NL (D3BJ parameters) VV10 SCS Double Hybrid XC Functional Y 0.690000 1.000000 0.220000 / 0.520000
DSD-PBEPBE DSD-PBEPBE SCS Double Hybrid XC Functional (not dispersion corrected) Y 0.720000 1.000000 0.310000 / 0.540000
DSD-PBEPBE-D3BJ DSD-PBEPBE-D3BJ Dispersion-corrected SCS Double Hybrid XC Functional Y 0.680000 1.000000 0.130000 / 0.550000 Y  
DSD-PBEPBE-NL DSD-PBEPBE-NL (D3BJ parameters) VV10 SCS Double Hybrid XC Functional Y 0.680000 1.000000 0.130000 / 0.550000
EDF2 EDF2 Hyb-GGA Exchange-Correlation Functional Y 0.169500
HF   1.000000
HF+D   1.000000
HF-D3BJ   1.000000 Y  
HF-NL   Y 1.000000
HF3C Hartree Fock based 3C composite method with minimal basis set, gCP and D3(BJ) 1.000000
HJS-B88 HJS-B88 Hyb-GGA Exchange-Correlation Functional Y 0.110000 0.250000
HJS-B97X HJS-B97X Hyb-GGA Exchange-Correlation Functional Y 0.110000 0.250000
HJS-PBE HJS-PBE Hyb-GGA Exchange-Correlation Functional Y 0.110000 0.250000
HJS-PBE-SOL HJS-PBE-SOL Hyb-GGA Exchange-Correlation Functional Y 0.110000 0.250000
HPBEINT HPBEINT Hyb-GGA Exchange-Correlation Functional Y 0.166667
HSE03 HSE03 Hyb-GGA Exchange-Correlation Functional Y 0.106066 0.250000
HSE03-D3BJ HSE03-d3bj Hyb-GGA Exchange-Correlation Functional Y 0.106066 0.250000 Y  
HSE06 HSE06 Hyb-GGA Exchange-Correlation Functional Y 0.110000 0.250000
HSE06-D3BJ HSE06-d3bj Hyb-GGA Exchange-Correlation Functional Y 0.110000 0.250000 Y  
LRC-WPBEH LRC-wPBEh Hyb-GGA Exchange-Correlation Functional Y 0.200000 0.200000
M05 M05 Meta-GGA XC Functional Y Y 0.280000
M05-2X Heavily Parameterized Hybrid M05-2X Meta-GGA XC Functional Y Y 0.560000
M06 M06 Meta-GGA XC Functional Y Y 0.270000
M06-2X Hybrid M06-2X Meta-GGA XC Functional Y Y 0.540000
M06-HF Minnesota M06-HF Hybrid XC Functional Y Y 1.000000
M08-HX Minnesota M08-HX Hybrid XC Functional Y Y 0.522300
M08-SO Minnesota M08-SO Hybrid XC Functional Y Y 0.567900
M11 M11 Meta-GGA XC Functional Y Y 0.250000 0.428000
M11-D3BJ M11 Meta-GGA XC Functional Y Y 0.250000 0.428000 Y  
MB3LYP-RC04 MB3LYP-RC04 Hyb-GGA Exchange-Correlation Functional Y 0.200000
MGGA_MS2H MGGA_MS2h Hybrid Meta-GGA XC Functional Y Y 0.090000
MGGA_MVSH MGGA_MV2h Hybrid Meta-GGA XC Functional Y Y 0.250000
MN12-SX MN12-SX Meta-GGA Hybrid Screened Exchange-Correlation Functional Y Y 0.110000 0.250000
MN12-SX-D3BJ MN12-SX Meta-GGA Hybrid Screened Exchange-Correlation Functional Y Y 0.110000 0.250000 Y  
MN15 MN15 Hybrid Meta-GGA Exchange-Correlation Functional Y Y 0.440000
MN15-D3BJ MN15 Hybrid Meta-GGA Exchange-Correlation Functional Y Y 0.440000 Y  
MPW1B95 mPW1B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.310000
MPW1B95-D3BJ mPW1B95-d3bj Hyb-GGA Exchange-Correlation Functional Y Y 0.310000 Y  
MPW1K mPW1K Hyb-GGA Exchange-Correlation Functional Y 0.428000
MPW1LYP mPW1LYP Hybrid GGA Exchange-Correlation Functional Y 0.250000
MPW1PBE mPW1PBE Hybrid GGA Exchange-Correlation Functional Y 0.250000
MPW1PW mPW1PW Hyb-GGA Exchange-Correlation Functional Y 0.250000
MPW1PW-D3BJ mPW1PW-d3bj Hyb-GGA Exchange-Correlation Functional Y 0.250000 Y  
MPW3LYP mPW3LYP Hyb-GGA Exchange-Correlation Functional Y 0.218000
MPW3PW mPW3PW Hyb-GGA Exchange-Correlation Functional Y 0.200000
MPWB1K mPWB1K Hyb-GGA Exchange-Correlation Functional Y Y 0.440000
MPWB1K-D3BJ mPWB1K-d3bj Hyb-GGA Exchange-Correlation Functional Y Y 0.440000 Y  
MPWLYP1M mPWLYP1M Hyb-GGA Exchange-Correlation Functional Y 0.050000
N12-SX N12-SX Hybrid nonseparable GGA Exchange-Correlation Functional Y 0.110000 0.250000
N12-SX-D3BJ N12-SX Hybrid nonseparable GGA Exchange-Correlation Functional Y 0.110000 0.250000 Y  
O3LYP O3LYP Hyb-GGA Exchange-Correlation Functional Y 0.116100
O3LYP-D3BJ O3LYP-d3bj Hyb-GGA Exchange-Correlation Functional Y 0.116100 Y  
PBE0 PBE0 Hyb-GGA Exchange-Correlation Functional Y 0.250000
PBE0-13 PBE0-13 Hyb-GGA Exchange-Correlation Functional Y 0.333333
PBE0-2 PBE0-2 Double Hybrid Exchange-Correlation Functional Y 0.793701 0.500000
PBE0-D3BJ PBE0-d3bj Hyb-GGA Exchange-Correlation Functional Y 0.250000 Y  
PBE0-D3MBJ PBE0-d3mbj Hyb-GGA Exchange-Correlation Functional Y 0.250000 Y  
PBE0-DH PBE0-DH Double Hybrid Exchange-Correlation Functional Y 0.500000 0.125000 Y  
PBE0-NL PBE0-nl Hyb-GGA Exchange-Correlation Functional Y 0.250000
PBE50 PBE50 Hybrid GGA Exchange-Correlation Functional Y 0.500000
PBEH3C PBE Hybrid based 3C composite method with a small basis set, gCP and D3(BJ) Y 0.420000
PTPSS PTPSS SOS Double Hybrid XC Functional Y Y 0.500000 1.000000 0.000000 / 0.375000
PTPSS-D3BJ PTPSS SOS Double Hybrid XC Functional Y Y 0.500000 1.000000 0.000000 / 0.375000 Y  
PW6B95 PW6B95 Hybrid Meta-GGA XC Functional Y Y 0.280000
PW6B95-D3BJ PW6B95 Hybrid Meta-GGA XC Functional Y Y 0.280000 Y  
PW86B95 PW86B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.290000
PWB6K PWB6K Hyb-GGA Exchange-Correlation Functional Y Y 0.460000
PWB6K-D3BJ PWB6K-d3bj Hyb-GGA Exchange-Correlation Functional Y Y 0.460000 Y  
PWPB95 PWPB95 SOS Double Hybrid XC Functional Y Y 0.500000 1.000000 0.000000 / 0.269000
PWPB95-D3BJ PWPB95 SOS Double Hybrid XC Functional Y Y 0.500000 1.000000 0.000000 / 0.269000 Y  
PWPB95-NL PWPB95 SOS Double Hybrid XC Functional Y Y 0.500000 1.000000 0.000000 / 0.269000
REVB3LYP revB3LYP Hyb-GGA Exchange-Correlation Functional Y 0.200000
REVPBE0 revPBE0 Hybrid GGA Exchange-Correlation Functional Y 0.250000
REVPBE0-D3BJ revPBE0 Hybrid GGA Exchange-Correlation Functional Y 0.250000 Y  
REVPBE0-NL revPBE0 Hybrid GGA Exchange-Correlation Functional Y 0.250000
REVTPSSH revTPSSh Hyb-GGA Exchange-Correlation Functional Y Y 0.100000
REVTPSSH-D3BJ revTPSSh-d3bj Hyb-GGA Exchange-Correlation Functional Y Y 0.100000 Y  
SB98-1A SB98-1a Hyb-GGA Exchange-Correlation Functional Y 0.229015
SB98-1B SB98-1b Hyb-GGA Exchange-Correlation Functional Y 0.199352
SB98-1C SB98-1c Hyb-GGA Exchange-Correlation Functional Y 0.192416
SB98-2A SB98-2a Hyb-GGA Exchange-Correlation Functional Y 0.232055
SB98-2B SB98-2b Hyb-GGA Exchange-Correlation Functional Y 0.237978
SB98-2C SB98-2c Hyb-GGA Exchange-Correlation Functional Y 0.219847
SOGGA11-X SOGGA11-X Hybrid Exchange-Correlation Functional Y 0.401500
SOGGA11-X-D3BJ SOGGA11-X Hybrid Exchange-Correlation Functional Y 0.401500 Y  
TPSSH TPSSh Hyb-GGA Exchange-Correlation Functional Y Y 0.100000
TPSSH-D3BJ TPSSh-d3bj Hyb-GGA Exchange-Correlation Functional Y Y 0.100000 Y  
TPSSH-NL TPSSh-nl Hyb-GGA Exchange-Correlation Functional Y Y 0.100000
TUNED-CAM-B3LYP TUNED-CAM-B3LYP Hyb-GGA Exchange-Correlation Functional Y 0.150000 0.079900
WB97M-V wB97M-V Hyb-GGA Exchange-Correlation Functional Y Y 0.300000 0.150000
WB97X wB97X Hyb-GGA Exchange-Correlation Functional Y 0.300000 0.157706
WB97X-D wB97X-D Hyb-GGA Exchange-Correlation Functional Y 0.200000 0.222036 Y  
WB97X-V wB97X-V Hyb-GGA Exchange-Correlation Functional Y 0.300000 0.167000
WPBE0 PBE0 SR-XC Functional (HJS Model) Y 0.300000 0.250000
X1B95 X1B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.300000
X3LYP X3LYP Hyb-GGA Exchange-Correlation Functional Y 0.218000
X3LYP-D3BJ X3LYP-d3bj Hyb-GGA Exchange-Correlation Functional Y 0.218000 Y  
XB1K XB1K Hyb-GGA Exchange-Correlation Functional Y Y 0.430000

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
B2GPPLYP B2GPPLYP Double Hybrid Exchange-Correlation Functional Y 0.650000 0.360000
B2GPPLYP-D3BJ B2GPPLYP Double Hybrid Exchange-Correlation Functional Y 0.650000 0.360000 Y  
B2GPPLYP-NL B2GPPLYP Double Hybrid Exchange-Correlation Functional Y 0.650000 0.360000
B2PLYP B2PLYP Double Hybrid Exchange-Correlation Functional Y 0.530000 0.270000
B2PLYP-D3BJ B2PLYP Double Hybrid Exchange-Correlation Functional Y 0.530000 0.270000 Y  
B2PLYP-D3MBJ B2PLYP Double Hybrid Exchange-Correlation Functional Y 0.530000 0.270000 Y  
B2PLYP-NL B2PLYP Double Hybrid Exchange-Correlation Functional Y 0.530000 0.270000
CORE-DSD-BLYP DSD-BLYP SCS Double Hybrid XC Functional (full-core param.) Y 0.690000 1.000000 0.370000 / 0.460000 Y  
CORE-DSD-BLYP-D3BJ DSD-BLYP SCS Double Hybrid XC Functional (full-core param.) Y 0.690000 1.000000 0.370000 / 0.460000 Y  
DSD-BLYP DSD-BLYP SCS Double Hybrid XC Functional (not dispersion corrected) Y 0.750000 1.000000 0.600000 / 0.460000
DSD-BLYP-D3BJ DSD-BLYP-D3BJ Dispersion-corrected SCS Double Hybrid XC Functional Y 0.710000 1.000000 0.400000 / 0.470000 Y  
DSD-BLYP-NL DSD-BLYP-NL (D3BJ,FC parameters) VV10 SCS Double Hybrid XC Functional Y 0.710000 1.000000 0.400000 / 0.470000
DSD-PBEB95 DSD-PBEB95 SCS Double Hybrid Meta-GGA XC Functional (not dispersion corrected) Y Y 0.690000 1.000000 0.220000 / 0.480000
DSD-PBEB95-D3BJ DSD-PBEB95-D3BJ Dispersion-corrected SCS Double Hybrid Meta-GGA XC Functional Y Y 0.660000 1.000000 0.090000 / 0.460000 Y  
DSD-PBEB95-NL DSD-PBEB95-NL (D3BJ parameters) VV10 SCS Double Hybrid Meta-GGA XC Functional Y Y 0.660000 1.000000 0.090000 / 0.460000
DSD-PBEP86 DSD-PBEP86 SCS Double Hybrid XC Functional (not dispersion corrected) Y 0.720000 1.000000 0.360000 / 0.510000
DSD-PBEP86-D3BJ DSD-PBEP86-D3BJ Dispersion-corrected SCS Double Hybrid XC Functional Y 0.690000 1.000000 0.220000 / 0.520000 Y  
DSD-PBEP86-NL DSD-PBEP86-NL (D3BJ parameters) VV10 SCS Double Hybrid XC Functional Y 0.690000 1.000000 0.220000 / 0.520000
DSD-PBEPBE DSD-PBEPBE SCS Double Hybrid XC Functional (not dispersion corrected) Y 0.720000 1.000000 0.310000 / 0.540000
DSD-PBEPBE-D3BJ DSD-PBEPBE-D3BJ Dispersion-corrected SCS Double Hybrid XC Functional Y 0.680000 1.000000 0.130000 / 0.550000 Y  
DSD-PBEPBE-NL DSD-PBEPBE-NL (D3BJ parameters) VV10 SCS Double Hybrid XC Functional Y 0.680000 1.000000 0.130000 / 0.550000
PBE0-2 PBE0-2 Double Hybrid Exchange-Correlation Functional Y 0.793701 0.500000
PBE0-DH PBE0-DH Double Hybrid Exchange-Correlation Functional Y 0.500000 0.125000 Y  
PTPSS PTPSS SOS Double Hybrid XC Functional Y Y 0.500000 1.000000 0.000000 / 0.375000
PTPSS-D3BJ PTPSS SOS Double Hybrid XC Functional Y Y 0.500000 1.000000 0.000000 / 0.375000 Y  
PWPB95 PWPB95 SOS Double Hybrid XC Functional Y Y 0.500000 1.000000 0.000000 / 0.269000
PWPB95-D3BJ PWPB95 SOS Double Hybrid XC Functional Y Y 0.500000 1.000000 0.000000 / 0.269000 Y  
PWPB95-NL PWPB95 SOS Double Hybrid XC Functional Y Y 0.500000 1.000000 0.000000 / 0.269000

SCS Double-Hybrid

Dispersion-Corrected

Dispersion-Corrected functionals available in PSI4
Name Description GGA? Meta? X_LRC? X_Hybrid? C_LRC? C_Hybrid? C_SCS? SS/OS Dispersion? Dispersion Description
B1LYP-D3BJ B1LYP-d3bj Hyb-GGA Exchange-Correlation Functional Y 0.250000 Y  
B2GPPLYP-D3BJ B2GPPLYP Double Hybrid Exchange-Correlation Functional Y 0.650000 0.360000 Y  
B2PLYP-D3BJ B2PLYP Double Hybrid Exchange-Correlation Functional Y 0.530000 0.270000 Y  
B2PLYP-D3MBJ B2PLYP Double Hybrid Exchange-Correlation Functional Y 0.530000 0.270000 Y  
B3LYP-D3BJ B3LYP-d3bj Hyb-GGA Exchange-Correlation Functional Y 0.200000 Y  
B3LYP-D3MBJ B3LYP-d3mbj Hyb-GGA Exchange-Correlation Functional Y 0.200000 Y  
B3P86-D3BJ B3P86-d3bj Hyb-GGA Exchange-Correlation Functional Y 0.200000 Y  
B3PW91-D3BJ B3PW91-d3bj Hyb-GGA Exchange-Correlation Functional Y 0.200000 Y  
B88B95-D3BJ B88B95-d3bj Hyb-GGA Exchange-Correlation Functional Y Y 0.280000 Y  
B97-1-D3BJ B97-1-d3bj Hyb-GGA Exchange-Correlation Functional Y 0.210000 Y  
B97-2-D3BJ B97-2-d3bj Hyb-GGA Exchange-Correlation Functional Y 0.210000 Y  
B97-D B97-D GGA Exchange-Correlation Functional Y Y  
B97-D3 B97-D3 GGA Exchange-Correlation Functional Y Y  
B97-D3BJ B97-D3BJ GGA Exchange-Correlation Functional Y Y  
B97-D3M B97-D3M GGA Exchange-Correlation Functional Y Y  
B97-D3MBJ B97-D3MBJ GGA Exchange-Correlation Functional Y Y  
BLYP-D3BJ BLYP GGA Exchange-Correlation Functional Y Y  
BLYP-D3MBJ BLYP GGA Exchange-Correlation Functional Y Y  
BOP-D3BJ BOP GGA Exchange-Correlation Functional Y Y  
BP86-D3BJ BP86 GGA Exchange-Correlation Functional Y Y  
BP86-D3MBJ BP86 GGA Exchange-Correlation Functional Y Y  
CAM-B3LYP-D3BJ CAM-B3LYP-d3bj Hyb-GGA Exchange-Correlation Functional Y 0.330000 0.190000 Y  
CORE-DSD-BLYP DSD-BLYP SCS Double Hybrid XC Functional (full-core param.) Y 0.690000 1.000000 0.370000 / 0.460000 Y  
CORE-DSD-BLYP-D3BJ DSD-BLYP SCS Double Hybrid XC Functional (full-core param.) Y 0.690000 1.000000 0.370000 / 0.460000 Y  
DSD-BLYP-D3BJ DSD-BLYP-D3BJ Dispersion-corrected SCS Double Hybrid XC Functional Y 0.710000 1.000000 0.400000 / 0.470000 Y  
DSD-PBEB95-D3BJ DSD-PBEB95-D3BJ Dispersion-corrected SCS Double Hybrid Meta-GGA XC Functional Y Y 0.660000 1.000000 0.090000 / 0.460000 Y  
DSD-PBEP86-D3BJ DSD-PBEP86-D3BJ Dispersion-corrected SCS Double Hybrid XC Functional Y 0.690000 1.000000 0.220000 / 0.520000 Y  
DSD-PBEPBE-D3BJ DSD-PBEPBE-D3BJ Dispersion-corrected SCS Double Hybrid XC Functional Y 0.680000 1.000000 0.130000 / 0.550000 Y  
HCTH120-D3BJ HCTH120-d3bj GGA Exchange-Correlation Functional Y Y  
HCTH407-D3BJ HCTH407-d3bj GGA Exchange-Correlation Functional Y Y  
HF-D3BJ   1.000000 Y  
HSE03-D3BJ HSE03-d3bj Hyb-GGA Exchange-Correlation Functional Y 0.106066 0.250000 Y  
HSE06-D3BJ HSE06-d3bj Hyb-GGA Exchange-Correlation Functional Y 0.110000 0.250000 Y  
M11-D3BJ M11 Meta-GGA XC Functional Y Y 0.250000 0.428000 Y  
M11-L-D3BJ M11-L Meta-GGA XC Functional Y Y Y  
MN12-L-D3BJ MN12-L Meta-GGA XC Functional Y Y Y  
MN12-SX-D3BJ MN12-SX Meta-GGA Hybrid Screened Exchange-Correlation Functional Y Y 0.110000 0.250000 Y  
MN15-D3BJ MN15 Hybrid Meta-GGA Exchange-Correlation Functional Y Y 0.440000 Y  
MPW1B95-D3BJ mPW1B95-d3bj Hyb-GGA Exchange-Correlation Functional Y Y 0.310000 Y  
MPW1PW-D3BJ mPW1PW-d3bj Hyb-GGA Exchange-Correlation Functional Y 0.250000 Y  
MPWB1K-D3BJ mPWB1K-d3bj Hyb-GGA Exchange-Correlation Functional Y Y 0.440000 Y  
N12-D3BJ N12 nonseparable GGA Exchange-Correlation Functional Y Y  
N12-SX-D3BJ N12-SX Hybrid nonseparable GGA Exchange-Correlation Functional Y 0.110000 0.250000 Y  
O3LYP-D3BJ O3LYP-d3bj Hyb-GGA Exchange-Correlation Functional Y 0.116100 Y  
OBLYP-D OBLYP-D GGA Exchange-Correlation Functional Y Y  
OPBE-D OPBE-D GGA Exchange-Correlation Functional Y Y  
OPWLYP-D OPWLYP-D GGA Exchange-Correlation Functional Y Y  
OTPSS-D OTPSS-D GGA Exchange-Correlation Functional Y Y Y  
PBE-D3BJ PBE GGA Exchange-Correlation Functional Y Y  
PBE-D3MBJ PBE GGA Exchange-Correlation Functional Y Y  
PBE0-D3BJ PBE0-d3bj Hyb-GGA Exchange-Correlation Functional Y 0.250000 Y  
PBE0-D3MBJ PBE0-d3mbj Hyb-GGA Exchange-Correlation Functional Y 0.250000 Y  
PBE0-DH PBE0-DH Double Hybrid Exchange-Correlation Functional Y 0.500000 0.125000 Y  
PTPSS-D3BJ PTPSS SOS Double Hybrid XC Functional Y Y 0.500000 1.000000 0.000000 / 0.375000 Y  
PW6B95-D3BJ PW6B95 Hybrid Meta-GGA XC Functional Y Y 0.280000 Y  
PW91-D3BJ PW91 GGA Exchange-Correlation Functional Y Y  
PWB6K-D3BJ PWB6K-d3bj Hyb-GGA Exchange-Correlation Functional Y Y 0.460000 Y  
PWPB95-D3BJ PWPB95 SOS Double Hybrid XC Functional Y Y 0.500000 1.000000 0.000000 / 0.269000 Y  
REVPBE-D3BJ revPBE GGA Exchange-Correlation Functional Y Y  
REVPBE0-D3BJ revPBE0 Hybrid GGA Exchange-Correlation Functional Y 0.250000 Y  
REVTPSS-D3BJ revised TPSS Meta-GGA XC Functional Y Y Y  
REVTPSSH-D3BJ revTPSSh-d3bj Hyb-GGA Exchange-Correlation Functional Y Y 0.100000 Y  
RPBE-D3BJ RPBE GGA Exchange-Correlation Functional Y Y  
SOGGA11-X-D3BJ SOGGA11-X Hybrid Exchange-Correlation Functional Y 0.401500 Y  
TPSS-D3BJ TPSS Meta-GGA XC Functional Y Y Y  
TPSSH-D3BJ TPSSh-d3bj Hyb-GGA Exchange-Correlation Functional Y Y 0.100000 Y  
WB97X-D wB97X-D Hyb-GGA Exchange-Correlation Functional Y 0.200000 0.222036 Y  
WPBE-D3BJ PBE SR-XC Functional (HJS Model) Y 0.400000 Y  
WPBE-D3MBJ PBE SR-XC Functional (HJS Model) Y 0.400000 Y  
X3LYP-D3BJ X3LYP-d3bj Hyb-GGA Exchange-Correlation Functional Y 0.218000 Y  
XLYP-D3BJ XLYP-d3bj GGA Exchange-Correlation Functional Y Y