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
B1B95 B1B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.280000
B1B95-D3 B1B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.280000 Y  
B1B95-D3BJ B1B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.280000 Y  
B1LYP B1LYP Hyb-GGA Exchange-Correlation Functional Y 0.250000
B1PW91 B1PW91 Hyb-GGA Exchange-Correlation Functional Y 0.250000
B1WC B1WC Hyb-GGA Exchange-Correlation Functional Y 0.160000
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 Y  
B2PLYP-D3 B2PLYP Double Hybrid Exchange-Correlation Functional Y 0.530000 0.270000 Y  
B2PLYP-D3BJ B2PLYP Double Hybrid Exchange-Correlation Functional Y 0.530000 0.270000 Y  
B2PLYP-D3M 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 B3LYP Hyb-GGA Exchange-Correlation Functional Y 0.200000
B3LYP-D B3LYP Hyb-GGA Exchange-Correlation Functional Y 0.200000 Y  
B3LYP-D3 B3LYP Hyb-GGA Exchange-Correlation Functional Y 0.200000 Y  
B3LYP-D3BJ B3LYP Hyb-GGA Exchange-Correlation Functional Y 0.200000 Y  
B3LYP-D3M B3LYP Hyb-GGA Exchange-Correlation Functional Y 0.200000 Y  
B3LYP-D3MBJ B3LYP Hyb-GGA Exchange-Correlation Functional Y 0.200000 Y  
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
B3PW91 B3PW91 Hyb-GGA Exchange-Correlation Functional Y 0.200000
B3PW91-D3 B3PW91 Hyb-GGA Exchange-Correlation Functional Y 0.200000 Y  
B3PW91-D3BJ B3PW91 Hyb-GGA Exchange-Correlation Functional Y 0.200000 Y  
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
B97 B97 Hyb-GGA Exchange-Correlation Functional Y 0.194300
B97-0 B97-0 Hyb-GGA Exchange-Correlation Functional Y 0.194300
B97-1 B97-1 Hyb-GGA Exchange-Correlation Functional Y 0.210000
B97-1P B97-1P Hyb-GGA Exchange-Correlation Functional Y 0.150000
B97-2 B97-2 Hyb-GGA Exchange-Correlation Functional Y 0.210000
B97-3 B97-3 Hyb-GGA Exchange-Correlation Functional Y 0.269288
B97-D B97-D GGA Exchange-Correlation Functional Y Y  
B97-D3 B97-D GGA Exchange-Correlation Functional Y Y  
B97-D3BJ B97-D GGA Exchange-Correlation Functional Y Y  
B97-D3M B97-D GGA Exchange-Correlation Functional Y Y  
B97-D3MBJ B97-D 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
BHHLYP BHHLYP Hyb-GGA Exchange-Correlation Functional Y 0.500000
BLYP BLYP GGA Exchange-Correlation Functional Y
BLYP-D BLYP GGA Exchange-Correlation Functional Y Y  
BLYP-D3 BLYP GGA Exchange-Correlation Functional Y Y  
BLYP-D3BJ BLYP GGA Exchange-Correlation Functional Y Y  
BLYP-D3M BLYP GGA Exchange-Correlation Functional Y Y  
BLYP-D3MBJ BLYP GGA Exchange-Correlation Functional Y Y  
BOP BOP GGA Exchange-Correlation Functional Y
BOP-D3 BOP GGA Exchange-Correlation Functional Y Y  
BOP-D3BJ BOP GGA Exchange-Correlation Functional Y Y  
BP86 BP86 GGA Exchange-Correlation Functional Y
BP86-D BP86 GGA Exchange-Correlation Functional Y Y  
BP86-D3 BP86 GGA Exchange-Correlation Functional Y Y  
BP86-D3BJ BP86 GGA Exchange-Correlation Functional Y Y  
BP86-D3M BP86 GGA Exchange-Correlation Functional Y Y  
BP86-D3MBJ BP86 GGA Exchange-Correlation Functional Y Y  
CAM-B3LYP CAM-B3LYP Hyb-GGA Exchange-Correlation Functional Y 0.330000 0.190000
CAMY-B3LYP CAMY-B3LYP Hyb-GGA Exchange-Correlation Functional Y 0.340000 0.190000
CAMY-BLYP CAMY-BLYP Hyb-GGA Exchange-Correlation Functional Y 0.440000 0.200000
CAP0 CAP0 Hyb-GGA Exchange-Correlation Functional Y 0.200000
DSD-PBEP86 DSD-PBEP86 Dispersion-corrected SCS Double Hybrid XC Functional (opt. for -D2) Y 0.680000 1.000000 0.230000 / 0.510000
DSD-PBEP86-D DSD-PBEP86 Dispersion-corrected SCS Double Hybrid XC Functional (opt. for -D2) Y 0.680000 1.000000 0.230000 / 0.510000 Y  
DSD-PBEPBE DSD-PBEPBE Dispersion-corrected SCS Double Hybrid XC Functional Y 0.660000 1.000000 0.120000 / 0.530000
DSD-PBEPBE-D DSD-PBEPBE Dispersion-corrected SCS Double Hybrid XC Functional Y 0.660000 1.000000 0.120000 / 0.530000 Y  
EDF1 EDF1 GGA Exchange-Correlation Functional Y
EDF2 EDF2 Hyb-GGA Exchange-Correlation Functional Y 0.169500
FT97 FT97 GGA Exchange-Correlation Functional Y
HCTH HCTH GGA Exchange-Correlation Functional Y
HCTH120 HCTH120 GGA Exchange-Correlation Functional Y
HCTH120-D3 HCTH120 GGA Exchange-Correlation Functional Y Y  
HCTH120-D3BJ HCTH120 GGA Exchange-Correlation Functional Y Y  
HCTH147 HCTH147 GGA Exchange-Correlation Functional Y
HCTH407 HCTH407 GGA Exchange-Correlation Functional 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-D3   1.000000 Y  
HF-D3BJ   1.000000 Y  
HF3C Hartree Fock as Roothaan prescribed plus 3C 1.000000
HF3C-D3BJ Hartree Fock as Roothaan prescribed plus 3C 1.000000 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
HPBEINT HPBEINT Hyb-GGA Exchange-Correlation Functional Y 0.166667
HSE03 HSE03 Hyb-GGA Exchange-Correlation Functional Y 0.106066 0.250000
HSE06 HSE06 Hyb-GGA Exchange-Correlation Functional Y 0.110000 0.250000
KSDT KSDT Exchange-Correlation Functional
KT2 KT2 GGA Exchange-Correlation Functional Y
LC-VV10 LC-VV10 GGA Exchange-Correlation Functional Y 0.450000
LCY-BLYP LCY-BLYP GGA Exchange-Correlation Functional Y 0.750000
LCY-PBE LCY-PBE GGA Exchange-Correlation Functional Y 0.750000
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 Hyb-GGA Exchange-Correlation Functional Y Y 0.280000
M05-2X M05-2X Hyb-GGA Exchange-Correlation Functional Y Y 0.560000
M05-2X-D3 M05-2X Hyb-GGA Exchange-Correlation Functional Y Y 0.560000 Y  
M05-D3 M05 Hyb-GGA Exchange-Correlation Functional Y Y 0.280000 Y  
M06 M06 Hyb-GGA Exchange-Correlation Functional Y Y 0.270000
M06-2X M06-2X Hyb-GGA Exchange-Correlation Functional Y Y 0.540000
M06-D3 M06 Hyb-GGA Exchange-Correlation Functional Y Y 0.270000 Y  
M06-HF M06-HF Hyb-GGA Exchange-Correlation Functional Y Y 1.000000
M08-HX M08-HX Hyb-GGA Exchange-Correlation Functional Y Y 0.522300
M08-SO M08-SO Hyb-GGA Exchange-Correlation Functional Y Y 0.567900
M11 M11 Hyb-GGA Exchange-Correlation Functional Y Y 0.250000 0.428000
M11-L M11-L Meta-GGA XC Functional 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
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-D3 MPW1B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.310000 Y  
MPW1B95-D3BJ MPW1B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.310000 Y  
MPW1K MPW1K Hyb-GGA Exchange-Correlation Functional Y 0.428000
MPW1PW MPW1PW Hyb-GGA Exchange-Correlation Functional Y 0.250000
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-D3 MPWB1K Hyb-GGA Exchange-Correlation Functional Y Y 0.440000 Y  
MPWB1K-D3BJ MPWB1K 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
O3LYP O3LYP Hyb-GGA Exchange-Correlation Functional Y 0.116100
OPBE-D OPBE-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-D PBE GGA Exchange-Correlation Functional Y Y  
PBE-D3 PBE GGA Exchange-Correlation Functional Y Y  
PBE-D3BJ PBE GGA Exchange-Correlation Functional Y Y  
PBE-D3M PBE GGA Exchange-Correlation Functional Y Y  
PBE-D3MBJ PBE GGA Exchange-Correlation Functional Y 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 Hydrid Exchange-Correlation Functional Y 0.793701 0.500000
PBE0-D PBE0 Hyb-GGA Exchange-Correlation Functional Y 0.250000 Y  
PBE0-D3 PBE0 Hyb-GGA Exchange-Correlation Functional Y 0.250000 Y  
PBE0-D3BJ PBE0 Hyb-GGA Exchange-Correlation Functional Y 0.250000 Y  
PBE0-D3M PBE0 Hyb-GGA Exchange-Correlation Functional Y 0.250000 Y  
PBE0-D3MBJ PBE0 Hyb-GGA Exchange-Correlation Functional Y 0.250000 Y  
PBE1W PBE1W GGA Exchange-Correlation Functional Y
PBEH PBEH Hyb-GGA Exchange-Correlation Functional Y 0.250000
PBEH3C PBEH-3C Hybrid GGA Exchange-Correlation Functional plus 3C Y 0.420000
PBEH3C-D3BJ PBEH-3C Hybrid GGA Exchange-Correlation Functional plus 3C Y 0.420000 Y  
PBELYP1W PBELYP1W GGA Exchange-Correlation Functional Y
PW6B95 PW6B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.280000
PW6B95-D3 PW6B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.280000 Y  
PW6B95-D3BJ PW6B95 Hyb-GGA Exchange-Correlation 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
PWB6K PWB6K Hyb-GGA Exchange-Correlation Functional Y Y 0.460000
PWB6K-D3 PWB6K Hyb-GGA Exchange-Correlation Functional Y Y 0.460000 Y  
PWB6K-D3BJ PWB6K Hyb-GGA Exchange-Correlation Functional Y Y 0.460000 Y  
REVB3LYP REVB3LYP Hyb-GGA Exchange-Correlation Functional Y 0.200000
REVTPSSH REVTPSSH Hyb-GGA Exchange-Correlation Functional Y Y 0.100000
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
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
TPSSH TPSSH Hyb-GGA Exchange-Correlation Functional Y Y 0.100000
TPSSH-D3 TPSSH Hyb-GGA Exchange-Correlation Functional Y Y 0.100000 Y  
TPSSH-D3BJ TPSSH Hyb-GGA Exchange-Correlation Functional Y Y 0.100000 Y  
TPSSLYP1W TPSSLYP1W GGA Exchange-Correlation Functional Y Y
TUNED-CAM-B3LYP TUNED-CAM-B3LYP Hyb-GGA Exchange-Correlation Functional Y 0.150000 0.079900
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-V WB97X-V Hyb-GGA Exchange-Correlation Functional Y 0.300000 0.167000
X1B95 X1B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.300000
X3LYP X3LYP Hyb-GGA Exchange-Correlation Functional Y 0.218000
XB1K XB1K Hyb-GGA Exchange-Correlation Functional Y Y 0.430000
XC_GGA_XC_B97_D XC_GGA_XC_B97_D GGA Exchange-Correlation Functional Y
XC_GGA_XC_B97_GGA1 XC_GGA_XC_B97_GGA1 GGA Exchange-Correlation Functional Y
XC_GGA_XC_EDF1 XC_GGA_XC_EDF1 GGA Exchange-Correlation Functional Y
XC_GGA_XC_HCTH_120 XC_GGA_XC_HCTH_120 GGA Exchange-Correlation Functional Y
XC_GGA_XC_HCTH_147 XC_GGA_XC_HCTH_147 GGA Exchange-Correlation Functional Y
XC_GGA_XC_HCTH_407 XC_GGA_XC_HCTH_407 GGA Exchange-Correlation Functional Y
XC_GGA_XC_HCTH_407P XC_GGA_XC_HCTH_407P GGA Exchange-Correlation Functional Y
XC_GGA_XC_HCTH_93 XC_GGA_XC_HCTH_93 GGA Exchange-Correlation Functional Y
XC_GGA_XC_HCTH_P14 XC_GGA_XC_HCTH_P14 GGA Exchange-Correlation Functional Y
XC_GGA_XC_HCTH_P76 XC_GGA_XC_HCTH_P76 GGA Exchange-Correlation Functional Y
XC_GGA_XC_KT2 XC_GGA_XC_KT2 GGA Exchange-Correlation Functional Y
XC_GGA_XC_MOHLYP XC_GGA_XC_MOHLYP GGA Exchange-Correlation Functional Y
XC_GGA_XC_MOHLYP2 XC_GGA_XC_MOHLYP2 GGA Exchange-Correlation Functional Y
XC_GGA_XC_MPWLYP1W XC_GGA_XC_MPWLYP1W GGA Exchange-Correlation Functional Y
XC_GGA_XC_OPBE_D XC_GGA_XC_OPBE_D GGA Exchange-Correlation Functional Y
XC_GGA_XC_PBE1W XC_GGA_XC_PBE1W GGA Exchange-Correlation Functional Y
XC_GGA_XC_PBELYP1W XC_GGA_XC_PBELYP1W GGA Exchange-Correlation Functional Y
XC_GGA_XC_TH1 XC_GGA_XC_TH1 GGA Exchange-Correlation Functional Y
XC_GGA_XC_TH2 XC_GGA_XC_TH2 GGA Exchange-Correlation Functional Y
XC_GGA_XC_TH3 XC_GGA_XC_TH3 GGA Exchange-Correlation Functional Y
XC_GGA_XC_TH4 XC_GGA_XC_TH4 GGA Exchange-Correlation Functional Y
XC_GGA_XC_TH_FC XC_GGA_XC_TH_FC GGA Exchange-Correlation Functional Y
XC_GGA_XC_TH_FCFO XC_GGA_XC_TH_FCFO GGA Exchange-Correlation Functional Y
XC_GGA_XC_TH_FCO XC_GGA_XC_TH_FCO GGA Exchange-Correlation Functional Y
XC_GGA_XC_TH_FL XC_GGA_XC_TH_FL GGA Exchange-Correlation Functional Y
XC_GGA_XC_VV10 XC_GGA_XC_VV10 GGA Exchange-Correlation Functional Y
XC_GGA_XC_XLYP XC_GGA_XC_XLYP GGA Exchange-Correlation Functional Y
XC_HYB_GGA_XC_B1LYP XC_HYB_GGA_XC_B1LYP Hyb-GGA Exchange-Correlation Functional Y 0.250000
XC_HYB_GGA_XC_B1PW91 XC_HYB_GGA_XC_B1PW91 Hyb-GGA Exchange-Correlation Functional Y 0.250000
XC_HYB_GGA_XC_B1WC XC_HYB_GGA_XC_B1WC Hyb-GGA Exchange-Correlation Functional Y 0.160000
XC_HYB_GGA_XC_B3LYP XC_HYB_GGA_XC_B3LYP Hyb-GGA Exchange-Correlation Functional Y 0.200000
XC_HYB_GGA_XC_B3LYP5 XC_HYB_GGA_XC_B3LYP5 Hyb-GGA Exchange-Correlation Functional Y 0.200000
XC_HYB_GGA_XC_B3LYPS XC_HYB_GGA_XC_B3LYPS Hyb-GGA Exchange-Correlation Functional Y 0.150000
XC_HYB_GGA_XC_B3P86 XC_HYB_GGA_XC_B3P86 Hyb-GGA Exchange-Correlation Functional Y 0.200000
XC_HYB_GGA_XC_B3PW91 XC_HYB_GGA_XC_B3PW91 Hyb-GGA Exchange-Correlation Functional Y 0.200000
XC_HYB_GGA_XC_B97 XC_HYB_GGA_XC_B97 Hyb-GGA Exchange-Correlation Functional Y 0.194300
XC_HYB_GGA_XC_B97_1 XC_HYB_GGA_XC_B97_1 Hyb-GGA Exchange-Correlation Functional Y 0.210000
XC_HYB_GGA_XC_B97_1P XC_HYB_GGA_XC_B97_1P Hyb-GGA Exchange-Correlation Functional Y 0.150000
XC_HYB_GGA_XC_B97_2 XC_HYB_GGA_XC_B97_2 Hyb-GGA Exchange-Correlation Functional Y 0.210000
XC_HYB_GGA_XC_B97_3 XC_HYB_GGA_XC_B97_3 Hyb-GGA Exchange-Correlation Functional Y 0.269288
XC_HYB_GGA_XC_B97_K XC_HYB_GGA_XC_B97_K Hyb-GGA Exchange-Correlation Functional Y 0.420000
XC_HYB_GGA_XC_BHANDH XC_HYB_GGA_XC_BHANDH Hyb-GGA Exchange-Correlation Functional Y 0.500000
XC_HYB_GGA_XC_BHANDHLYP XC_HYB_GGA_XC_BHANDHLYP Hyb-GGA Exchange-Correlation Functional Y 0.500000
XC_HYB_GGA_XC_CAMY_B3LYP XC_HYB_GGA_XC_CAMY_B3LYP Hyb-GGA Exchange-Correlation Functional Y 0.340000 0.190000
XC_HYB_GGA_XC_CAMY_BLYP XC_HYB_GGA_XC_CAMY_BLYP Hyb-GGA Exchange-Correlation Functional Y 0.440000 0.200000
XC_HYB_GGA_XC_CAM_B3LYP XC_HYB_GGA_XC_CAM_B3LYP Hyb-GGA Exchange-Correlation Functional Y 0.330000 0.190000
XC_HYB_GGA_XC_CAP0 XC_HYB_GGA_XC_CAP0 Hyb-GGA Exchange-Correlation Functional Y 0.200000
XC_HYB_GGA_XC_EDF2 XC_HYB_GGA_XC_EDF2 Hyb-GGA Exchange-Correlation Functional Y 0.169500
XC_HYB_GGA_XC_HJS_B88 XC_HYB_GGA_XC_HJS_B88 Hyb-GGA Exchange-Correlation Functional Y 0.110000 0.250000
XC_HYB_GGA_XC_HJS_B97X XC_HYB_GGA_XC_HJS_B97X Hyb-GGA Exchange-Correlation Functional Y 0.110000 0.250000
XC_HYB_GGA_XC_HJS_PBE XC_HYB_GGA_XC_HJS_PBE Hyb-GGA Exchange-Correlation Functional Y 0.110000 0.250000
XC_HYB_GGA_XC_HJS_PBE_SOL XC_HYB_GGA_XC_HJS_PBE_SOL Hyb-GGA Exchange-Correlation Functional Y 0.110000 0.250000
XC_HYB_GGA_XC_HPBEINT XC_HYB_GGA_XC_HPBEINT Hyb-GGA Exchange-Correlation Functional Y 0.166667
XC_HYB_GGA_XC_HSE03 XC_HYB_GGA_XC_HSE03 Hyb-GGA Exchange-Correlation Functional Y 0.106066 0.250000
XC_HYB_GGA_XC_HSE06 XC_HYB_GGA_XC_HSE06 Hyb-GGA Exchange-Correlation Functional Y 0.110000 0.250000
XC_HYB_GGA_XC_LCY_BLYP XC_HYB_GGA_XC_LCY_BLYP GGA Exchange-Correlation Functional Y 0.750000
XC_HYB_GGA_XC_LCY_PBE XC_HYB_GGA_XC_LCY_PBE GGA Exchange-Correlation Functional Y 0.750000
XC_HYB_GGA_XC_LC_VV10 XC_HYB_GGA_XC_LC_VV10 GGA Exchange-Correlation Functional Y 0.450000
XC_HYB_GGA_XC_LRC_WPBE XC_HYB_GGA_XC_LRC_WPBE GGA Exchange-Correlation Functional Y 0.300000
XC_HYB_GGA_XC_LRC_WPBEH XC_HYB_GGA_XC_LRC_WPBEH Hyb-GGA Exchange-Correlation Functional Y 0.200000 0.200000
XC_HYB_GGA_XC_MB3LYP_RC04 XC_HYB_GGA_XC_MB3LYP_RC04 Hyb-GGA Exchange-Correlation Functional Y 0.200000
XC_HYB_GGA_XC_MPW1K XC_HYB_GGA_XC_MPW1K Hyb-GGA Exchange-Correlation Functional Y 0.428000
XC_HYB_GGA_XC_MPW1PW XC_HYB_GGA_XC_MPW1PW Hyb-GGA Exchange-Correlation Functional Y 0.250000
XC_HYB_GGA_XC_MPW3LYP XC_HYB_GGA_XC_MPW3LYP Hyb-GGA Exchange-Correlation Functional Y 0.218000
XC_HYB_GGA_XC_MPW3PW XC_HYB_GGA_XC_MPW3PW Hyb-GGA Exchange-Correlation Functional Y 0.200000
XC_HYB_GGA_XC_MPWLYP1M XC_HYB_GGA_XC_MPWLYP1M Hyb-GGA Exchange-Correlation Functional Y 0.050000
XC_HYB_GGA_XC_O3LYP XC_HYB_GGA_XC_O3LYP Hyb-GGA Exchange-Correlation Functional Y 0.116100
XC_HYB_GGA_XC_PBE0_13 XC_HYB_GGA_XC_PBE0_13 Hyb-GGA Exchange-Correlation Functional Y 0.333333
XC_HYB_GGA_XC_PBEH XC_HYB_GGA_XC_PBEH Hyb-GGA Exchange-Correlation Functional Y 0.250000
XC_HYB_GGA_XC_REVB3LYP XC_HYB_GGA_XC_REVB3LYP Hyb-GGA Exchange-Correlation Functional Y 0.200000
XC_HYB_GGA_XC_SB98_1A XC_HYB_GGA_XC_SB98_1A Hyb-GGA Exchange-Correlation Functional Y 0.229015
XC_HYB_GGA_XC_SB98_1B XC_HYB_GGA_XC_SB98_1B Hyb-GGA Exchange-Correlation Functional Y 0.199352
XC_HYB_GGA_XC_SB98_1C XC_HYB_GGA_XC_SB98_1C Hyb-GGA Exchange-Correlation Functional Y 0.192416
XC_HYB_GGA_XC_SB98_2A XC_HYB_GGA_XC_SB98_2A Hyb-GGA Exchange-Correlation Functional Y 0.232055
XC_HYB_GGA_XC_SB98_2B XC_HYB_GGA_XC_SB98_2B Hyb-GGA Exchange-Correlation Functional Y 0.237978
XC_HYB_GGA_XC_SB98_2C XC_HYB_GGA_XC_SB98_2C Hyb-GGA Exchange-Correlation Functional Y 0.219847
XC_HYB_GGA_XC_TUNED_CAM_B3LYP XC_HYB_GGA_XC_TUNED_CAM_B3LYP Hyb-GGA Exchange-Correlation Functional Y 0.150000 0.079900
XC_HYB_GGA_XC_WB97 XC_HYB_GGA_XC_WB97 GGA Exchange-Correlation Functional Y 0.400000
XC_HYB_GGA_XC_WB97X XC_HYB_GGA_XC_WB97X Hyb-GGA Exchange-Correlation Functional Y 0.300000 0.157706
XC_HYB_GGA_XC_WB97X_D XC_HYB_GGA_XC_WB97X_D Hyb-GGA Exchange-Correlation Functional Y 0.200000 0.222036
XC_HYB_GGA_XC_WB97X_V XC_HYB_GGA_XC_WB97X_V Hyb-GGA Exchange-Correlation Functional Y 0.300000 0.167000
XC_HYB_GGA_XC_X3LYP XC_HYB_GGA_XC_X3LYP Hyb-GGA Exchange-Correlation Functional Y 0.218000
XC_HYB_MGGA_XC_B86B95 XC_HYB_MGGA_XC_B86B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.280000
XC_HYB_MGGA_XC_B88B95 XC_HYB_MGGA_XC_B88B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.280000
XC_HYB_MGGA_XC_BB1K XC_HYB_MGGA_XC_BB1K Hyb-GGA Exchange-Correlation Functional Y Y 0.420000
XC_HYB_MGGA_XC_M05 XC_HYB_MGGA_XC_M05 Hyb-GGA Exchange-Correlation Functional Y Y 0.280000
XC_HYB_MGGA_XC_M05_2X XC_HYB_MGGA_XC_M05_2X Hyb-GGA Exchange-Correlation Functional Y Y 0.560000
XC_HYB_MGGA_XC_M06 XC_HYB_MGGA_XC_M06 Hyb-GGA Exchange-Correlation Functional Y Y 0.270000
XC_HYB_MGGA_XC_M06_2X XC_HYB_MGGA_XC_M06_2X Hyb-GGA Exchange-Correlation Functional Y Y 0.540000
XC_HYB_MGGA_XC_M06_HF XC_HYB_MGGA_XC_M06_HF Hyb-GGA Exchange-Correlation Functional Y Y 1.000000
XC_HYB_MGGA_XC_M08_HX XC_HYB_MGGA_XC_M08_HX Hyb-GGA Exchange-Correlation Functional Y Y 0.522300
XC_HYB_MGGA_XC_M08_SO XC_HYB_MGGA_XC_M08_SO Hyb-GGA Exchange-Correlation Functional Y Y 0.567900
XC_HYB_MGGA_XC_M11 XC_HYB_MGGA_XC_M11 Hyb-GGA Exchange-Correlation Functional Y Y 0.250000 0.428000
XC_HYB_MGGA_XC_MPW1B95 XC_HYB_MGGA_XC_MPW1B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.310000
XC_HYB_MGGA_XC_MPWB1K XC_HYB_MGGA_XC_MPWB1K Hyb-GGA Exchange-Correlation Functional Y Y 0.440000
XC_HYB_MGGA_XC_PW6B95 XC_HYB_MGGA_XC_PW6B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.280000
XC_HYB_MGGA_XC_PW86B95 XC_HYB_MGGA_XC_PW86B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.290000
XC_HYB_MGGA_XC_PWB6K XC_HYB_MGGA_XC_PWB6K Hyb-GGA Exchange-Correlation Functional Y Y 0.460000
XC_HYB_MGGA_XC_REVTPSSH XC_HYB_MGGA_XC_REVTPSSH Hyb-GGA Exchange-Correlation Functional Y Y 0.100000
XC_HYB_MGGA_XC_TPSSH XC_HYB_MGGA_XC_TPSSH Hyb-GGA Exchange-Correlation Functional Y Y 0.100000
XC_HYB_MGGA_XC_WB97M_V XC_HYB_MGGA_XC_WB97M_V Hyb-GGA Exchange-Correlation Functional Y Y 0.300000 0.150000
XC_HYB_MGGA_XC_X1B95 XC_HYB_MGGA_XC_X1B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.300000
XC_HYB_MGGA_XC_XB1K XC_HYB_MGGA_XC_XB1K Hyb-GGA Exchange-Correlation Functional Y Y 0.430000
XC_LDA_XC_KSDT XC_LDA_XC_KSDT Exchange-Correlation Functional
XC_LDA_XC_TETER93 XC_LDA_XC_TETER93 Exchange-Correlation Functional
XC_LDA_XC_ZLP XC_LDA_XC_ZLP Exchange-Correlation Functional
XC_MGGA_XC_B97M_V XC_MGGA_XC_B97M_V GGA Exchange-Correlation Functional Y Y
XC_MGGA_XC_OTPSS_D XC_MGGA_XC_OTPSS_D GGA Exchange-Correlation Functional Y Y
XC_MGGA_XC_TPSSLYP1W XC_MGGA_XC_TPSSLYP1W GGA Exchange-Correlation Functional Y Y
XC_MGGA_XC_ZLP XC_MGGA_XC_ZLP GGA Exchange-Correlation Functional Y Y
XLYP XLYP GGA Exchange-Correlation Functional Y
ZLP ZLP GGA Exchange-Correlation Functional Y Y
dlDF Dispersionless Hybrid Meta-GGA XC Functional Y Y 0.614413
dlDF+D Dispersionless Hybrid Meta-GGA XC Functional Y Y 0.614413
dlDF+D09 Dispersionless Hybrid Meta-GGA XC Functional Y Y 0.614413
wB97X-D Parameterized Hybrid LRC B97 GGA XC Functional with Dispersion Y 0.200000 0.222036 Y  
wPBE PBE SR-XC Functional (HJS Model) Y 0.400000
wPBE-D3 PBE SR-XC Functional (HJS Model) Y 0.400000 Y  
wPBE-D3BJ PBE SR-XC Functional (HJS Model) Y 0.400000 Y  
wPBE-D3M 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

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-D GGA Exchange-Correlation Functional Y Y  
B97-D3BJ B97-D GGA Exchange-Correlation Functional Y Y  
B97-D3M B97-D GGA Exchange-Correlation Functional Y Y  
B97-D3MBJ B97-D GGA Exchange-Correlation Functional Y Y  
B97-GGA1 B97-GGA1 GGA Exchange-Correlation Functional Y
BLYP BLYP GGA Exchange-Correlation Functional Y
BLYP-D BLYP GGA Exchange-Correlation Functional Y Y  
BLYP-D3 BLYP GGA Exchange-Correlation Functional Y Y  
BLYP-D3BJ BLYP GGA Exchange-Correlation Functional Y Y  
BLYP-D3M BLYP GGA Exchange-Correlation Functional Y Y  
BLYP-D3MBJ BLYP GGA Exchange-Correlation Functional Y Y  
BOP BOP GGA Exchange-Correlation Functional Y
BOP-D3 BOP GGA Exchange-Correlation Functional Y Y  
BOP-D3BJ BOP GGA Exchange-Correlation Functional Y Y  
BP86 BP86 GGA Exchange-Correlation Functional Y
BP86-D BP86 GGA Exchange-Correlation Functional Y Y  
BP86-D3 BP86 GGA Exchange-Correlation Functional Y Y  
BP86-D3BJ BP86 GGA Exchange-Correlation Functional Y Y  
BP86-D3M BP86 GGA Exchange-Correlation Functional Y Y  
BP86-D3MBJ BP86 GGA Exchange-Correlation Functional Y Y  
EDF1 EDF1 GGA Exchange-Correlation Functional Y
FT97 FT97 GGA Exchange-Correlation Functional Y
HCTH HCTH GGA Exchange-Correlation Functional Y
HCTH120 HCTH120 GGA Exchange-Correlation Functional Y
HCTH120-D3 HCTH120 GGA Exchange-Correlation Functional Y Y  
HCTH120-D3BJ HCTH120 GGA Exchange-Correlation Functional Y Y  
HCTH147 HCTH147 GGA Exchange-Correlation Functional Y
HCTH407 HCTH407 GGA Exchange-Correlation Functional 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
OPBE-D OPBE-D GGA Exchange-Correlation Functional Y Y  
PBE PBE GGA Exchange-Correlation Functional Y
PBE-D PBE GGA Exchange-Correlation Functional Y Y  
PBE-D3 PBE GGA Exchange-Correlation Functional Y Y  
PBE-D3BJ PBE GGA Exchange-Correlation Functional Y Y  
PBE-D3M PBE GGA Exchange-Correlation Functional Y Y  
PBE-D3MBJ PBE GGA Exchange-Correlation Functional Y 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
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
XC_GGA_XC_B97_D XC_GGA_XC_B97_D GGA Exchange-Correlation Functional Y
XC_GGA_XC_B97_GGA1 XC_GGA_XC_B97_GGA1 GGA Exchange-Correlation Functional Y
XC_GGA_XC_EDF1 XC_GGA_XC_EDF1 GGA Exchange-Correlation Functional Y
XC_GGA_XC_HCTH_120 XC_GGA_XC_HCTH_120 GGA Exchange-Correlation Functional Y
XC_GGA_XC_HCTH_147 XC_GGA_XC_HCTH_147 GGA Exchange-Correlation Functional Y
XC_GGA_XC_HCTH_407 XC_GGA_XC_HCTH_407 GGA Exchange-Correlation Functional Y
XC_GGA_XC_HCTH_407P XC_GGA_XC_HCTH_407P GGA Exchange-Correlation Functional Y
XC_GGA_XC_HCTH_93 XC_GGA_XC_HCTH_93 GGA Exchange-Correlation Functional Y
XC_GGA_XC_HCTH_P14 XC_GGA_XC_HCTH_P14 GGA Exchange-Correlation Functional Y
XC_GGA_XC_HCTH_P76 XC_GGA_XC_HCTH_P76 GGA Exchange-Correlation Functional Y
XC_GGA_XC_KT2 XC_GGA_XC_KT2 GGA Exchange-Correlation Functional Y
XC_GGA_XC_MOHLYP XC_GGA_XC_MOHLYP GGA Exchange-Correlation Functional Y
XC_GGA_XC_MOHLYP2 XC_GGA_XC_MOHLYP2 GGA Exchange-Correlation Functional Y
XC_GGA_XC_MPWLYP1W XC_GGA_XC_MPWLYP1W GGA Exchange-Correlation Functional Y
XC_GGA_XC_OPBE_D XC_GGA_XC_OPBE_D GGA Exchange-Correlation Functional Y
XC_GGA_XC_PBE1W XC_GGA_XC_PBE1W GGA Exchange-Correlation Functional Y
XC_GGA_XC_PBELYP1W XC_GGA_XC_PBELYP1W GGA Exchange-Correlation Functional Y
XC_GGA_XC_TH1 XC_GGA_XC_TH1 GGA Exchange-Correlation Functional Y
XC_GGA_XC_TH2 XC_GGA_XC_TH2 GGA Exchange-Correlation Functional Y
XC_GGA_XC_TH3 XC_GGA_XC_TH3 GGA Exchange-Correlation Functional Y
XC_GGA_XC_TH4 XC_GGA_XC_TH4 GGA Exchange-Correlation Functional Y
XC_GGA_XC_TH_FC XC_GGA_XC_TH_FC GGA Exchange-Correlation Functional Y
XC_GGA_XC_TH_FCFO XC_GGA_XC_TH_FCFO GGA Exchange-Correlation Functional Y
XC_GGA_XC_TH_FCO XC_GGA_XC_TH_FCO GGA Exchange-Correlation Functional Y
XC_GGA_XC_TH_FL XC_GGA_XC_TH_FL GGA Exchange-Correlation Functional Y
XC_GGA_XC_VV10 XC_GGA_XC_VV10 GGA Exchange-Correlation Functional Y
XC_GGA_XC_XLYP XC_GGA_XC_XLYP GGA Exchange-Correlation Functional Y
XLYP XLYP GGA Exchange-Correlation Functional 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
B1B95 B1B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.280000
B1B95-D3 B1B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.280000 Y  
B1B95-D3BJ B1B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.280000 Y  
B86B95 B86B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.280000
B88B95 B88B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.280000
B97M-V B97M-V GGA Exchange-Correlation Functional Y Y
BB1K BB1K Hyb-GGA Exchange-Correlation Functional Y Y 0.420000
M05 M05 Hyb-GGA Exchange-Correlation Functional Y Y 0.280000
M05-2X M05-2X Hyb-GGA Exchange-Correlation Functional Y Y 0.560000
M05-2X-D3 M05-2X Hyb-GGA Exchange-Correlation Functional Y Y 0.560000 Y  
M05-D3 M05 Hyb-GGA Exchange-Correlation Functional Y Y 0.280000 Y  
M06 M06 Hyb-GGA Exchange-Correlation Functional Y Y 0.270000
M06-2X M06-2X Hyb-GGA Exchange-Correlation Functional Y Y 0.540000
M06-D3 M06 Hyb-GGA Exchange-Correlation Functional Y Y 0.270000 Y  
M06-HF M06-HF Hyb-GGA Exchange-Correlation Functional Y Y 1.000000
M08-HX M08-HX Hyb-GGA Exchange-Correlation Functional Y Y 0.522300
M08-SO M08-SO Hyb-GGA Exchange-Correlation Functional Y Y 0.567900
M11 M11 Hyb-GGA Exchange-Correlation Functional Y Y 0.250000 0.428000
M11-L M11-L Meta-GGA XC Functional 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
MPW1B95 MPW1B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.310000
MPW1B95-D3 MPW1B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.310000 Y  
MPW1B95-D3BJ MPW1B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.310000 Y  
MPWB1K MPWB1K Hyb-GGA Exchange-Correlation Functional Y Y 0.440000
MPWB1K-D3 MPWB1K Hyb-GGA Exchange-Correlation Functional Y Y 0.440000 Y  
MPWB1K-D3BJ MPWB1K Hyb-GGA Exchange-Correlation Functional Y Y 0.440000 Y  
OTPSS-D OTPSS-D GGA Exchange-Correlation Functional Y Y Y  
PW6B95 PW6B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.280000
PW6B95-D3 PW6B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.280000 Y  
PW6B95-D3BJ PW6B95 Hyb-GGA Exchange-Correlation 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-D3 PWB6K Hyb-GGA Exchange-Correlation Functional Y Y 0.460000 Y  
PWB6K-D3BJ PWB6K Hyb-GGA Exchange-Correlation Functional Y Y 0.460000 Y  
REVTPSSH REVTPSSH Hyb-GGA Exchange-Correlation Functional Y Y 0.100000
TPSSH TPSSH Hyb-GGA Exchange-Correlation Functional Y Y 0.100000
TPSSH-D3 TPSSH Hyb-GGA Exchange-Correlation Functional Y Y 0.100000 Y  
TPSSH-D3BJ TPSSH Hyb-GGA Exchange-Correlation Functional Y Y 0.100000 Y  
TPSSLYP1W TPSSLYP1W GGA Exchange-Correlation 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
XC_HYB_MGGA_XC_B86B95 XC_HYB_MGGA_XC_B86B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.280000
XC_HYB_MGGA_XC_B88B95 XC_HYB_MGGA_XC_B88B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.280000
XC_HYB_MGGA_XC_BB1K XC_HYB_MGGA_XC_BB1K Hyb-GGA Exchange-Correlation Functional Y Y 0.420000
XC_HYB_MGGA_XC_M05 XC_HYB_MGGA_XC_M05 Hyb-GGA Exchange-Correlation Functional Y Y 0.280000
XC_HYB_MGGA_XC_M05_2X XC_HYB_MGGA_XC_M05_2X Hyb-GGA Exchange-Correlation Functional Y Y 0.560000
XC_HYB_MGGA_XC_M06 XC_HYB_MGGA_XC_M06 Hyb-GGA Exchange-Correlation Functional Y Y 0.270000
XC_HYB_MGGA_XC_M06_2X XC_HYB_MGGA_XC_M06_2X Hyb-GGA Exchange-Correlation Functional Y Y 0.540000
XC_HYB_MGGA_XC_M06_HF XC_HYB_MGGA_XC_M06_HF Hyb-GGA Exchange-Correlation Functional Y Y 1.000000
XC_HYB_MGGA_XC_M08_HX XC_HYB_MGGA_XC_M08_HX Hyb-GGA Exchange-Correlation Functional Y Y 0.522300
XC_HYB_MGGA_XC_M08_SO XC_HYB_MGGA_XC_M08_SO Hyb-GGA Exchange-Correlation Functional Y Y 0.567900
XC_HYB_MGGA_XC_M11 XC_HYB_MGGA_XC_M11 Hyb-GGA Exchange-Correlation Functional Y Y 0.250000 0.428000
XC_HYB_MGGA_XC_MPW1B95 XC_HYB_MGGA_XC_MPW1B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.310000
XC_HYB_MGGA_XC_MPWB1K XC_HYB_MGGA_XC_MPWB1K Hyb-GGA Exchange-Correlation Functional Y Y 0.440000
XC_HYB_MGGA_XC_PW6B95 XC_HYB_MGGA_XC_PW6B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.280000
XC_HYB_MGGA_XC_PW86B95 XC_HYB_MGGA_XC_PW86B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.290000
XC_HYB_MGGA_XC_PWB6K XC_HYB_MGGA_XC_PWB6K Hyb-GGA Exchange-Correlation Functional Y Y 0.460000
XC_HYB_MGGA_XC_REVTPSSH XC_HYB_MGGA_XC_REVTPSSH Hyb-GGA Exchange-Correlation Functional Y Y 0.100000
XC_HYB_MGGA_XC_TPSSH XC_HYB_MGGA_XC_TPSSH Hyb-GGA Exchange-Correlation Functional Y Y 0.100000
XC_HYB_MGGA_XC_WB97M_V XC_HYB_MGGA_XC_WB97M_V Hyb-GGA Exchange-Correlation Functional Y Y 0.300000 0.150000
XC_HYB_MGGA_XC_X1B95 XC_HYB_MGGA_XC_X1B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.300000
XC_HYB_MGGA_XC_XB1K XC_HYB_MGGA_XC_XB1K Hyb-GGA Exchange-Correlation Functional Y Y 0.430000
XC_MGGA_XC_B97M_V XC_MGGA_XC_B97M_V GGA Exchange-Correlation Functional Y Y
XC_MGGA_XC_OTPSS_D XC_MGGA_XC_OTPSS_D GGA Exchange-Correlation Functional Y Y
XC_MGGA_XC_TPSSLYP1W XC_MGGA_XC_TPSSLYP1W GGA Exchange-Correlation Functional Y Y
XC_MGGA_XC_ZLP XC_MGGA_XC_ZLP GGA Exchange-Correlation Functional Y Y
ZLP ZLP GGA Exchange-Correlation Functional Y Y
dlDF Dispersionless Hybrid Meta-GGA XC Functional Y Y 0.614413
dlDF+D Dispersionless Hybrid Meta-GGA XC Functional Y Y 0.614413
dlDF+D09 Dispersionless Hybrid Meta-GGA XC Functional Y Y 0.614413

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
CAMY-B3LYP CAMY-B3LYP Hyb-GGA Exchange-Correlation Functional Y 0.340000 0.190000
CAMY-BLYP CAMY-BLYP Hyb-GGA Exchange-Correlation Functional Y 0.440000 0.200000
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
HSE06 HSE06 Hyb-GGA Exchange-Correlation Functional Y 0.110000 0.250000
LC-VV10 LC-VV10 GGA Exchange-Correlation Functional Y 0.450000
LCY-BLYP LCY-BLYP GGA Exchange-Correlation Functional Y 0.750000
LCY-PBE LCY-PBE GGA Exchange-Correlation Functional Y 0.750000
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 Hyb-GGA Exchange-Correlation Functional Y Y 0.250000 0.428000
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-V WB97X-V Hyb-GGA Exchange-Correlation Functional Y 0.300000 0.167000
XC_HYB_GGA_XC_CAMY_B3LYP XC_HYB_GGA_XC_CAMY_B3LYP Hyb-GGA Exchange-Correlation Functional Y 0.340000 0.190000
XC_HYB_GGA_XC_CAMY_BLYP XC_HYB_GGA_XC_CAMY_BLYP Hyb-GGA Exchange-Correlation Functional Y 0.440000 0.200000
XC_HYB_GGA_XC_CAM_B3LYP XC_HYB_GGA_XC_CAM_B3LYP Hyb-GGA Exchange-Correlation Functional Y 0.330000 0.190000
XC_HYB_GGA_XC_HJS_B88 XC_HYB_GGA_XC_HJS_B88 Hyb-GGA Exchange-Correlation Functional Y 0.110000 0.250000
XC_HYB_GGA_XC_HJS_B97X XC_HYB_GGA_XC_HJS_B97X Hyb-GGA Exchange-Correlation Functional Y 0.110000 0.250000
XC_HYB_GGA_XC_HJS_PBE XC_HYB_GGA_XC_HJS_PBE Hyb-GGA Exchange-Correlation Functional Y 0.110000 0.250000
XC_HYB_GGA_XC_HJS_PBE_SOL XC_HYB_GGA_XC_HJS_PBE_SOL Hyb-GGA Exchange-Correlation Functional Y 0.110000 0.250000
XC_HYB_GGA_XC_HSE03 XC_HYB_GGA_XC_HSE03 Hyb-GGA Exchange-Correlation Functional Y 0.106066 0.250000
XC_HYB_GGA_XC_HSE06 XC_HYB_GGA_XC_HSE06 Hyb-GGA Exchange-Correlation Functional Y 0.110000 0.250000
XC_HYB_GGA_XC_LCY_BLYP XC_HYB_GGA_XC_LCY_BLYP GGA Exchange-Correlation Functional Y 0.750000
XC_HYB_GGA_XC_LCY_PBE XC_HYB_GGA_XC_LCY_PBE GGA Exchange-Correlation Functional Y 0.750000
XC_HYB_GGA_XC_LC_VV10 XC_HYB_GGA_XC_LC_VV10 GGA Exchange-Correlation Functional Y 0.450000
XC_HYB_GGA_XC_LRC_WPBE XC_HYB_GGA_XC_LRC_WPBE GGA Exchange-Correlation Functional Y 0.300000
XC_HYB_GGA_XC_LRC_WPBEH XC_HYB_GGA_XC_LRC_WPBEH Hyb-GGA Exchange-Correlation Functional Y 0.200000 0.200000
XC_HYB_GGA_XC_TUNED_CAM_B3LYP XC_HYB_GGA_XC_TUNED_CAM_B3LYP Hyb-GGA Exchange-Correlation Functional Y 0.150000 0.079900
XC_HYB_GGA_XC_WB97 XC_HYB_GGA_XC_WB97 GGA Exchange-Correlation Functional Y 0.400000
XC_HYB_GGA_XC_WB97X XC_HYB_GGA_XC_WB97X Hyb-GGA Exchange-Correlation Functional Y 0.300000 0.157706
XC_HYB_GGA_XC_WB97X_D XC_HYB_GGA_XC_WB97X_D Hyb-GGA Exchange-Correlation Functional Y 0.200000 0.222036
XC_HYB_GGA_XC_WB97X_V XC_HYB_GGA_XC_WB97X_V Hyb-GGA Exchange-Correlation Functional Y 0.300000 0.167000
XC_HYB_MGGA_XC_M11 XC_HYB_MGGA_XC_M11 Hyb-GGA Exchange-Correlation Functional Y Y 0.250000 0.428000
XC_HYB_MGGA_XC_WB97M_V XC_HYB_MGGA_XC_WB97M_V Hyb-GGA Exchange-Correlation Functional Y Y 0.300000 0.150000
wB97X-D Parameterized Hybrid LRC B97 GGA XC Functional with Dispersion Y 0.200000 0.222036 Y  
wPBE PBE SR-XC Functional (HJS Model) Y 0.400000
wPBE-D3 PBE SR-XC Functional (HJS Model) Y 0.400000 Y  
wPBE-D3BJ PBE SR-XC Functional (HJS Model) Y 0.400000 Y  
wPBE-D3M 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
B1B95 B1B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.280000
B1B95-D3 B1B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.280000 Y  
B1B95-D3BJ B1B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.280000 Y  
B1LYP B1LYP Hyb-GGA Exchange-Correlation Functional Y 0.250000
B1PW91 B1PW91 Hyb-GGA Exchange-Correlation Functional Y 0.250000
B1WC B1WC Hyb-GGA Exchange-Correlation Functional Y 0.160000
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 Y  
B2PLYP-D3 B2PLYP Double Hybrid Exchange-Correlation Functional Y 0.530000 0.270000 Y  
B2PLYP-D3BJ B2PLYP Double Hybrid Exchange-Correlation Functional Y 0.530000 0.270000 Y  
B2PLYP-D3M 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 B3LYP Hyb-GGA Exchange-Correlation Functional Y 0.200000
B3LYP-D B3LYP Hyb-GGA Exchange-Correlation Functional Y 0.200000 Y  
B3LYP-D3 B3LYP Hyb-GGA Exchange-Correlation Functional Y 0.200000 Y  
B3LYP-D3BJ B3LYP Hyb-GGA Exchange-Correlation Functional Y 0.200000 Y  
B3LYP-D3M B3LYP Hyb-GGA Exchange-Correlation Functional Y 0.200000 Y  
B3LYP-D3MBJ B3LYP Hyb-GGA Exchange-Correlation Functional Y 0.200000 Y  
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
B3PW91 B3PW91 Hyb-GGA Exchange-Correlation Functional Y 0.200000
B3PW91-D3 B3PW91 Hyb-GGA Exchange-Correlation Functional Y 0.200000 Y  
B3PW91-D3BJ B3PW91 Hyb-GGA Exchange-Correlation Functional Y 0.200000 Y  
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
B97 B97 Hyb-GGA Exchange-Correlation Functional Y 0.194300
B97-0 B97-0 Hyb-GGA Exchange-Correlation Functional Y 0.194300
B97-1 B97-1 Hyb-GGA Exchange-Correlation Functional Y 0.210000
B97-1P B97-1P Hyb-GGA Exchange-Correlation Functional Y 0.150000
B97-2 B97-2 Hyb-GGA Exchange-Correlation Functional Y 0.210000
B97-3 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
BHHLYP BHHLYP Hyb-GGA Exchange-Correlation Functional Y 0.500000
CAM-B3LYP CAM-B3LYP Hyb-GGA Exchange-Correlation Functional Y 0.330000 0.190000
CAMY-B3LYP CAMY-B3LYP Hyb-GGA Exchange-Correlation Functional Y 0.340000 0.190000
CAMY-BLYP CAMY-BLYP Hyb-GGA Exchange-Correlation Functional Y 0.440000 0.200000
CAP0 CAP0 Hyb-GGA Exchange-Correlation Functional Y 0.200000
DSD-PBEP86 DSD-PBEP86 Dispersion-corrected SCS Double Hybrid XC Functional (opt. for -D2) Y 0.680000 1.000000 0.230000 / 0.510000
DSD-PBEP86-D DSD-PBEP86 Dispersion-corrected SCS Double Hybrid XC Functional (opt. for -D2) Y 0.680000 1.000000 0.230000 / 0.510000 Y  
DSD-PBEPBE DSD-PBEPBE Dispersion-corrected SCS Double Hybrid XC Functional Y 0.660000 1.000000 0.120000 / 0.530000
DSD-PBEPBE-D DSD-PBEPBE Dispersion-corrected SCS Double Hybrid XC Functional Y 0.660000 1.000000 0.120000 / 0.530000 Y  
EDF2 EDF2 Hyb-GGA Exchange-Correlation Functional Y 0.169500
HF   1.000000
HF+D   1.000000
HF-D3   1.000000 Y  
HF-D3BJ   1.000000 Y  
HF3C Hartree Fock as Roothaan prescribed plus 3C 1.000000
HF3C-D3BJ Hartree Fock as Roothaan prescribed plus 3C 1.000000 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
HPBEINT HPBEINT Hyb-GGA Exchange-Correlation Functional Y 0.166667
HSE03 HSE03 Hyb-GGA Exchange-Correlation Functional Y 0.106066 0.250000
HSE06 HSE06 Hyb-GGA Exchange-Correlation Functional Y 0.110000 0.250000
LRC-WPBEH LRC-WPBEH Hyb-GGA Exchange-Correlation Functional Y 0.200000 0.200000
M05 M05 Hyb-GGA Exchange-Correlation Functional Y Y 0.280000
M05-2X M05-2X Hyb-GGA Exchange-Correlation Functional Y Y 0.560000
M05-2X-D3 M05-2X Hyb-GGA Exchange-Correlation Functional Y Y 0.560000 Y  
M05-D3 M05 Hyb-GGA Exchange-Correlation Functional Y Y 0.280000 Y  
M06 M06 Hyb-GGA Exchange-Correlation Functional Y Y 0.270000
M06-2X M06-2X Hyb-GGA Exchange-Correlation Functional Y Y 0.540000
M06-D3 M06 Hyb-GGA Exchange-Correlation Functional Y Y 0.270000 Y  
M06-HF M06-HF Hyb-GGA Exchange-Correlation Functional Y Y 1.000000
M08-HX M08-HX Hyb-GGA Exchange-Correlation Functional Y Y 0.522300
M08-SO M08-SO Hyb-GGA Exchange-Correlation Functional Y Y 0.567900
M11 M11 Hyb-GGA Exchange-Correlation Functional Y Y 0.250000 0.428000
MB3LYP-RC04 MB3LYP-RC04 Hyb-GGA Exchange-Correlation Functional Y 0.200000
MPW1B95 MPW1B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.310000
MPW1B95-D3 MPW1B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.310000 Y  
MPW1B95-D3BJ MPW1B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.310000 Y  
MPW1K MPW1K Hyb-GGA Exchange-Correlation Functional Y 0.428000
MPW1PW MPW1PW Hyb-GGA Exchange-Correlation Functional Y 0.250000
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-D3 MPWB1K Hyb-GGA Exchange-Correlation Functional Y Y 0.440000 Y  
MPWB1K-D3BJ MPWB1K Hyb-GGA Exchange-Correlation Functional Y Y 0.440000 Y  
MPWLYP1M MPWLYP1M Hyb-GGA Exchange-Correlation Functional Y 0.050000
O3LYP O3LYP Hyb-GGA Exchange-Correlation Functional Y 0.116100
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 Hydrid Exchange-Correlation Functional Y 0.793701 0.500000
PBE0-D PBE0 Hyb-GGA Exchange-Correlation Functional Y 0.250000 Y  
PBE0-D3 PBE0 Hyb-GGA Exchange-Correlation Functional Y 0.250000 Y  
PBE0-D3BJ PBE0 Hyb-GGA Exchange-Correlation Functional Y 0.250000 Y  
PBE0-D3M PBE0 Hyb-GGA Exchange-Correlation Functional Y 0.250000 Y  
PBE0-D3MBJ PBE0 Hyb-GGA Exchange-Correlation Functional Y 0.250000 Y  
PBEH PBEH Hyb-GGA Exchange-Correlation Functional Y 0.250000
PBEH3C PBEH-3C Hybrid GGA Exchange-Correlation Functional plus 3C Y 0.420000
PBEH3C-D3BJ PBEH-3C Hybrid GGA Exchange-Correlation Functional plus 3C Y 0.420000 Y  
PW6B95 PW6B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.280000
PW6B95-D3 PW6B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.280000 Y  
PW6B95-D3BJ PW6B95 Hyb-GGA Exchange-Correlation 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-D3 PWB6K Hyb-GGA Exchange-Correlation Functional Y Y 0.460000 Y  
PWB6K-D3BJ PWB6K Hyb-GGA Exchange-Correlation Functional Y Y 0.460000 Y  
REVB3LYP REVB3LYP Hyb-GGA Exchange-Correlation Functional Y 0.200000
REVTPSSH REVTPSSH Hyb-GGA Exchange-Correlation Functional Y Y 0.100000
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
TPSSH TPSSH Hyb-GGA Exchange-Correlation Functional Y Y 0.100000
TPSSH-D3 TPSSH Hyb-GGA Exchange-Correlation Functional Y Y 0.100000 Y  
TPSSH-D3BJ TPSSH Hyb-GGA Exchange-Correlation Functional Y Y 0.100000 Y  
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-V WB97X-V Hyb-GGA Exchange-Correlation Functional Y 0.300000 0.167000
X1B95 X1B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.300000
X3LYP X3LYP Hyb-GGA Exchange-Correlation Functional Y 0.218000
XB1K XB1K Hyb-GGA Exchange-Correlation Functional Y Y 0.430000
XC_HYB_GGA_XC_B1LYP XC_HYB_GGA_XC_B1LYP Hyb-GGA Exchange-Correlation Functional Y 0.250000
XC_HYB_GGA_XC_B1PW91 XC_HYB_GGA_XC_B1PW91 Hyb-GGA Exchange-Correlation Functional Y 0.250000
XC_HYB_GGA_XC_B1WC XC_HYB_GGA_XC_B1WC Hyb-GGA Exchange-Correlation Functional Y 0.160000
XC_HYB_GGA_XC_B3LYP XC_HYB_GGA_XC_B3LYP Hyb-GGA Exchange-Correlation Functional Y 0.200000
XC_HYB_GGA_XC_B3LYP5 XC_HYB_GGA_XC_B3LYP5 Hyb-GGA Exchange-Correlation Functional Y 0.200000
XC_HYB_GGA_XC_B3LYPS XC_HYB_GGA_XC_B3LYPS Hyb-GGA Exchange-Correlation Functional Y 0.150000
XC_HYB_GGA_XC_B3P86 XC_HYB_GGA_XC_B3P86 Hyb-GGA Exchange-Correlation Functional Y 0.200000
XC_HYB_GGA_XC_B3PW91 XC_HYB_GGA_XC_B3PW91 Hyb-GGA Exchange-Correlation Functional Y 0.200000
XC_HYB_GGA_XC_B97 XC_HYB_GGA_XC_B97 Hyb-GGA Exchange-Correlation Functional Y 0.194300
XC_HYB_GGA_XC_B97_1 XC_HYB_GGA_XC_B97_1 Hyb-GGA Exchange-Correlation Functional Y 0.210000
XC_HYB_GGA_XC_B97_1P XC_HYB_GGA_XC_B97_1P Hyb-GGA Exchange-Correlation Functional Y 0.150000
XC_HYB_GGA_XC_B97_2 XC_HYB_GGA_XC_B97_2 Hyb-GGA Exchange-Correlation Functional Y 0.210000
XC_HYB_GGA_XC_B97_3 XC_HYB_GGA_XC_B97_3 Hyb-GGA Exchange-Correlation Functional Y 0.269288
XC_HYB_GGA_XC_B97_K XC_HYB_GGA_XC_B97_K Hyb-GGA Exchange-Correlation Functional Y 0.420000
XC_HYB_GGA_XC_BHANDH XC_HYB_GGA_XC_BHANDH Hyb-GGA Exchange-Correlation Functional Y 0.500000
XC_HYB_GGA_XC_BHANDHLYP XC_HYB_GGA_XC_BHANDHLYP Hyb-GGA Exchange-Correlation Functional Y 0.500000
XC_HYB_GGA_XC_CAMY_B3LYP XC_HYB_GGA_XC_CAMY_B3LYP Hyb-GGA Exchange-Correlation Functional Y 0.340000 0.190000
XC_HYB_GGA_XC_CAMY_BLYP XC_HYB_GGA_XC_CAMY_BLYP Hyb-GGA Exchange-Correlation Functional Y 0.440000 0.200000
XC_HYB_GGA_XC_CAM_B3LYP XC_HYB_GGA_XC_CAM_B3LYP Hyb-GGA Exchange-Correlation Functional Y 0.330000 0.190000
XC_HYB_GGA_XC_CAP0 XC_HYB_GGA_XC_CAP0 Hyb-GGA Exchange-Correlation Functional Y 0.200000
XC_HYB_GGA_XC_EDF2 XC_HYB_GGA_XC_EDF2 Hyb-GGA Exchange-Correlation Functional Y 0.169500
XC_HYB_GGA_XC_HJS_B88 XC_HYB_GGA_XC_HJS_B88 Hyb-GGA Exchange-Correlation Functional Y 0.110000 0.250000
XC_HYB_GGA_XC_HJS_B97X XC_HYB_GGA_XC_HJS_B97X Hyb-GGA Exchange-Correlation Functional Y 0.110000 0.250000
XC_HYB_GGA_XC_HJS_PBE XC_HYB_GGA_XC_HJS_PBE Hyb-GGA Exchange-Correlation Functional Y 0.110000 0.250000
XC_HYB_GGA_XC_HJS_PBE_SOL XC_HYB_GGA_XC_HJS_PBE_SOL Hyb-GGA Exchange-Correlation Functional Y 0.110000 0.250000
XC_HYB_GGA_XC_HPBEINT XC_HYB_GGA_XC_HPBEINT Hyb-GGA Exchange-Correlation Functional Y 0.166667
XC_HYB_GGA_XC_HSE03 XC_HYB_GGA_XC_HSE03 Hyb-GGA Exchange-Correlation Functional Y 0.106066 0.250000
XC_HYB_GGA_XC_HSE06 XC_HYB_GGA_XC_HSE06 Hyb-GGA Exchange-Correlation Functional Y 0.110000 0.250000
XC_HYB_GGA_XC_LRC_WPBEH XC_HYB_GGA_XC_LRC_WPBEH Hyb-GGA Exchange-Correlation Functional Y 0.200000 0.200000
XC_HYB_GGA_XC_MB3LYP_RC04 XC_HYB_GGA_XC_MB3LYP_RC04 Hyb-GGA Exchange-Correlation Functional Y 0.200000
XC_HYB_GGA_XC_MPW1K XC_HYB_GGA_XC_MPW1K Hyb-GGA Exchange-Correlation Functional Y 0.428000
XC_HYB_GGA_XC_MPW1PW XC_HYB_GGA_XC_MPW1PW Hyb-GGA Exchange-Correlation Functional Y 0.250000
XC_HYB_GGA_XC_MPW3LYP XC_HYB_GGA_XC_MPW3LYP Hyb-GGA Exchange-Correlation Functional Y 0.218000
XC_HYB_GGA_XC_MPW3PW XC_HYB_GGA_XC_MPW3PW Hyb-GGA Exchange-Correlation Functional Y 0.200000
XC_HYB_GGA_XC_MPWLYP1M XC_HYB_GGA_XC_MPWLYP1M Hyb-GGA Exchange-Correlation Functional Y 0.050000
XC_HYB_GGA_XC_O3LYP XC_HYB_GGA_XC_O3LYP Hyb-GGA Exchange-Correlation Functional Y 0.116100
XC_HYB_GGA_XC_PBE0_13 XC_HYB_GGA_XC_PBE0_13 Hyb-GGA Exchange-Correlation Functional Y 0.333333
XC_HYB_GGA_XC_PBEH XC_HYB_GGA_XC_PBEH Hyb-GGA Exchange-Correlation Functional Y 0.250000
XC_HYB_GGA_XC_REVB3LYP XC_HYB_GGA_XC_REVB3LYP Hyb-GGA Exchange-Correlation Functional Y 0.200000
XC_HYB_GGA_XC_SB98_1A XC_HYB_GGA_XC_SB98_1A Hyb-GGA Exchange-Correlation Functional Y 0.229015
XC_HYB_GGA_XC_SB98_1B XC_HYB_GGA_XC_SB98_1B Hyb-GGA Exchange-Correlation Functional Y 0.199352
XC_HYB_GGA_XC_SB98_1C XC_HYB_GGA_XC_SB98_1C Hyb-GGA Exchange-Correlation Functional Y 0.192416
XC_HYB_GGA_XC_SB98_2A XC_HYB_GGA_XC_SB98_2A Hyb-GGA Exchange-Correlation Functional Y 0.232055
XC_HYB_GGA_XC_SB98_2B XC_HYB_GGA_XC_SB98_2B Hyb-GGA Exchange-Correlation Functional Y 0.237978
XC_HYB_GGA_XC_SB98_2C XC_HYB_GGA_XC_SB98_2C Hyb-GGA Exchange-Correlation Functional Y 0.219847
XC_HYB_GGA_XC_TUNED_CAM_B3LYP XC_HYB_GGA_XC_TUNED_CAM_B3LYP Hyb-GGA Exchange-Correlation Functional Y 0.150000 0.079900
XC_HYB_GGA_XC_WB97X XC_HYB_GGA_XC_WB97X Hyb-GGA Exchange-Correlation Functional Y 0.300000 0.157706
XC_HYB_GGA_XC_WB97X_D XC_HYB_GGA_XC_WB97X_D Hyb-GGA Exchange-Correlation Functional Y 0.200000 0.222036
XC_HYB_GGA_XC_WB97X_V XC_HYB_GGA_XC_WB97X_V Hyb-GGA Exchange-Correlation Functional Y 0.300000 0.167000
XC_HYB_GGA_XC_X3LYP XC_HYB_GGA_XC_X3LYP Hyb-GGA Exchange-Correlation Functional Y 0.218000
XC_HYB_MGGA_XC_B86B95 XC_HYB_MGGA_XC_B86B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.280000
XC_HYB_MGGA_XC_B88B95 XC_HYB_MGGA_XC_B88B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.280000
XC_HYB_MGGA_XC_BB1K XC_HYB_MGGA_XC_BB1K Hyb-GGA Exchange-Correlation Functional Y Y 0.420000
XC_HYB_MGGA_XC_M05 XC_HYB_MGGA_XC_M05 Hyb-GGA Exchange-Correlation Functional Y Y 0.280000
XC_HYB_MGGA_XC_M05_2X XC_HYB_MGGA_XC_M05_2X Hyb-GGA Exchange-Correlation Functional Y Y 0.560000
XC_HYB_MGGA_XC_M06 XC_HYB_MGGA_XC_M06 Hyb-GGA Exchange-Correlation Functional Y Y 0.270000
XC_HYB_MGGA_XC_M06_2X XC_HYB_MGGA_XC_M06_2X Hyb-GGA Exchange-Correlation Functional Y Y 0.540000
XC_HYB_MGGA_XC_M06_HF XC_HYB_MGGA_XC_M06_HF Hyb-GGA Exchange-Correlation Functional Y Y 1.000000
XC_HYB_MGGA_XC_M08_HX XC_HYB_MGGA_XC_M08_HX Hyb-GGA Exchange-Correlation Functional Y Y 0.522300
XC_HYB_MGGA_XC_M08_SO XC_HYB_MGGA_XC_M08_SO Hyb-GGA Exchange-Correlation Functional Y Y 0.567900
XC_HYB_MGGA_XC_M11 XC_HYB_MGGA_XC_M11 Hyb-GGA Exchange-Correlation Functional Y Y 0.250000 0.428000
XC_HYB_MGGA_XC_MPW1B95 XC_HYB_MGGA_XC_MPW1B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.310000
XC_HYB_MGGA_XC_MPWB1K XC_HYB_MGGA_XC_MPWB1K Hyb-GGA Exchange-Correlation Functional Y Y 0.440000
XC_HYB_MGGA_XC_PW6B95 XC_HYB_MGGA_XC_PW6B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.280000
XC_HYB_MGGA_XC_PW86B95 XC_HYB_MGGA_XC_PW86B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.290000
XC_HYB_MGGA_XC_PWB6K XC_HYB_MGGA_XC_PWB6K Hyb-GGA Exchange-Correlation Functional Y Y 0.460000
XC_HYB_MGGA_XC_REVTPSSH XC_HYB_MGGA_XC_REVTPSSH Hyb-GGA Exchange-Correlation Functional Y Y 0.100000
XC_HYB_MGGA_XC_TPSSH XC_HYB_MGGA_XC_TPSSH Hyb-GGA Exchange-Correlation Functional Y Y 0.100000
XC_HYB_MGGA_XC_WB97M_V XC_HYB_MGGA_XC_WB97M_V Hyb-GGA Exchange-Correlation Functional Y Y 0.300000 0.150000
XC_HYB_MGGA_XC_X1B95 XC_HYB_MGGA_XC_X1B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.300000
XC_HYB_MGGA_XC_XB1K XC_HYB_MGGA_XC_XB1K Hyb-GGA Exchange-Correlation Functional Y Y 0.430000
dlDF Dispersionless Hybrid Meta-GGA XC Functional Y Y 0.614413
dlDF+D Dispersionless Hybrid Meta-GGA XC Functional Y Y 0.614413
dlDF+D09 Dispersionless Hybrid Meta-GGA XC Functional Y Y 0.614413
wB97X-D Parameterized Hybrid LRC B97 GGA XC Functional with Dispersion Y 0.200000 0.222036 Y  
wPBE0 PBE0 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 Y  
B2PLYP-D3 B2PLYP Double Hybrid Exchange-Correlation Functional Y 0.530000 0.270000 Y  
B2PLYP-D3BJ B2PLYP Double Hybrid Exchange-Correlation Functional Y 0.530000 0.270000 Y  
B2PLYP-D3M 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  
DSD-PBEP86 DSD-PBEP86 Dispersion-corrected SCS Double Hybrid XC Functional (opt. for -D2) Y 0.680000 1.000000 0.230000 / 0.510000
DSD-PBEP86-D DSD-PBEP86 Dispersion-corrected SCS Double Hybrid XC Functional (opt. for -D2) Y 0.680000 1.000000 0.230000 / 0.510000 Y  
DSD-PBEPBE DSD-PBEPBE Dispersion-corrected SCS Double Hybrid XC Functional Y 0.660000 1.000000 0.120000 / 0.530000
DSD-PBEPBE-D DSD-PBEPBE Dispersion-corrected SCS Double Hybrid XC Functional Y 0.660000 1.000000 0.120000 / 0.530000 Y  
PBE0-2 PBE0-2 Double Hydrid Exchange-Correlation Functional Y 0.793701 0.500000

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
B1B95-D3 B1B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.280000 Y  
B1B95-D3BJ B1B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.280000 Y  
B2PLYP-D B2PLYP Double Hybrid Exchange-Correlation Functional Y 0.530000 0.270000 Y  
B2PLYP-D3 B2PLYP Double Hybrid Exchange-Correlation Functional Y 0.530000 0.270000 Y  
B2PLYP-D3BJ B2PLYP Double Hybrid Exchange-Correlation Functional Y 0.530000 0.270000 Y  
B2PLYP-D3M 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-D B3LYP Hyb-GGA Exchange-Correlation Functional Y 0.200000 Y  
B3LYP-D3 B3LYP Hyb-GGA Exchange-Correlation Functional Y 0.200000 Y  
B3LYP-D3BJ B3LYP Hyb-GGA Exchange-Correlation Functional Y 0.200000 Y  
B3LYP-D3M B3LYP Hyb-GGA Exchange-Correlation Functional Y 0.200000 Y  
B3LYP-D3MBJ B3LYP Hyb-GGA Exchange-Correlation Functional Y 0.200000 Y  
B3PW91-D3 B3PW91 Hyb-GGA Exchange-Correlation Functional Y 0.200000 Y  
B3PW91-D3BJ B3PW91 Hyb-GGA Exchange-Correlation Functional Y 0.200000 Y  
B97-D B97-D GGA Exchange-Correlation Functional Y Y  
B97-D3 B97-D GGA Exchange-Correlation Functional Y Y  
B97-D3BJ B97-D GGA Exchange-Correlation Functional Y Y  
B97-D3M B97-D GGA Exchange-Correlation Functional Y Y  
B97-D3MBJ B97-D GGA Exchange-Correlation Functional Y Y  
BLYP-D BLYP GGA Exchange-Correlation Functional Y Y  
BLYP-D3 BLYP GGA Exchange-Correlation Functional Y Y  
BLYP-D3BJ BLYP GGA Exchange-Correlation Functional Y Y  
BLYP-D3M BLYP GGA Exchange-Correlation Functional Y Y  
BLYP-D3MBJ BLYP GGA Exchange-Correlation Functional Y Y  
BOP-D3 BOP GGA Exchange-Correlation Functional Y Y  
BOP-D3BJ BOP GGA Exchange-Correlation Functional Y Y  
BP86-D BP86 GGA Exchange-Correlation Functional Y Y  
BP86-D3 BP86 GGA Exchange-Correlation Functional Y Y  
BP86-D3BJ BP86 GGA Exchange-Correlation Functional Y Y  
BP86-D3M BP86 GGA Exchange-Correlation Functional Y Y  
BP86-D3MBJ BP86 GGA Exchange-Correlation Functional Y Y  
DSD-PBEP86-D DSD-PBEP86 Dispersion-corrected SCS Double Hybrid XC Functional (opt. for -D2) Y 0.680000 1.000000 0.230000 / 0.510000 Y  
DSD-PBEPBE-D DSD-PBEPBE Dispersion-corrected SCS Double Hybrid XC Functional Y 0.660000 1.000000 0.120000 / 0.530000 Y  
HCTH120-D3 HCTH120 GGA Exchange-Correlation Functional Y Y  
HCTH120-D3BJ HCTH120 GGA Exchange-Correlation Functional Y Y  
HF-D3   1.000000 Y  
HF-D3BJ   1.000000 Y  
HF3C-D3BJ Hartree Fock as Roothaan prescribed plus 3C 1.000000 Y  
M05-2X-D3 M05-2X Hyb-GGA Exchange-Correlation Functional Y Y 0.560000 Y  
M05-D3 M05 Hyb-GGA Exchange-Correlation Functional Y Y 0.280000 Y  
M06-D3 M06 Hyb-GGA Exchange-Correlation Functional Y Y 0.270000 Y  
MPW1B95-D3 MPW1B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.310000 Y  
MPW1B95-D3BJ MPW1B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.310000 Y  
MPWB1K-D3 MPWB1K Hyb-GGA Exchange-Correlation Functional Y Y 0.440000 Y  
MPWB1K-D3BJ MPWB1K Hyb-GGA Exchange-Correlation Functional Y Y 0.440000 Y  
OPBE-D OPBE-D GGA Exchange-Correlation Functional Y Y  
OTPSS-D OTPSS-D GGA Exchange-Correlation Functional Y Y Y  
PBE-D PBE GGA Exchange-Correlation Functional Y Y  
PBE-D3 PBE GGA Exchange-Correlation Functional Y Y  
PBE-D3BJ PBE GGA Exchange-Correlation Functional Y Y  
PBE-D3M PBE GGA Exchange-Correlation Functional Y Y  
PBE-D3MBJ PBE GGA Exchange-Correlation Functional Y Y  
PBE0-D PBE0 Hyb-GGA Exchange-Correlation Functional Y 0.250000 Y  
PBE0-D3 PBE0 Hyb-GGA Exchange-Correlation Functional Y 0.250000 Y  
PBE0-D3BJ PBE0 Hyb-GGA Exchange-Correlation Functional Y 0.250000 Y  
PBE0-D3M PBE0 Hyb-GGA Exchange-Correlation Functional Y 0.250000 Y  
PBE0-D3MBJ PBE0 Hyb-GGA Exchange-Correlation Functional Y 0.250000 Y  
PBEH3C-D3BJ PBEH-3C Hybrid GGA Exchange-Correlation Functional plus 3C Y 0.420000 Y  
PW6B95-D3 PW6B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.280000 Y  
PW6B95-D3BJ PW6B95 Hyb-GGA Exchange-Correlation Functional Y Y 0.280000 Y  
PWB6K-D3 PWB6K Hyb-GGA Exchange-Correlation Functional Y Y 0.460000 Y  
PWB6K-D3BJ PWB6K Hyb-GGA Exchange-Correlation Functional Y Y 0.460000 Y  
TPSSH-D3 TPSSH Hyb-GGA Exchange-Correlation Functional Y Y 0.100000 Y  
TPSSH-D3BJ TPSSH Hyb-GGA Exchange-Correlation Functional Y Y 0.100000 Y  
wB97X-D Parameterized Hybrid LRC B97 GGA XC Functional with Dispersion Y 0.200000 0.222036 Y  
wPBE-D3 PBE SR-XC Functional (HJS Model) Y 0.400000 Y  
wPBE-D3BJ PBE SR-XC Functional (HJS Model) Y 0.400000 Y  
wPBE-D3M PBE SR-XC Functional (HJS Model) Y 0.400000 Y  
wPBE-D3MBJ PBE SR-XC Functional (HJS Model) Y 0.400000 Y