DFT functionals available in PSI4

Name	Description	GGA?	Meta?	X_LRC?	X_Hybrid?	C_LRC?	C_Hybrid?	C_SCS? SS/OS	Dispersion?	Dispersion Description
B2PLYP	B2PLYP Double Hybrid Exchange-Correlation Functional	Y	—	—	0.530000	—	0.270000	—	—	—
B2PLYP-D	B2PLYP Double Hybrid Exchange-Correlation Functional	Y	—	—	0.530000	—	0.270000	—	-D2	Grimme’s -D2 Dispersion Correction
B2PLYP-D3	B2PLYP Double Hybrid Exchange-Correlation Functional	Y	—	—	0.530000	—	0.270000	—	-D3ZERO	Grimme’s -D3 (zero-damping) Dispersion Correction
B2PLYP-D3BJ	B2PLYP Double Hybrid Exchange-Correlation Functional	Y	—	—	0.530000	—	0.270000	—	-D3BJ	Grimme’s -D3 (BJ-damping) Dispersion Correction
B3LYP	B3LYP Hybrid-GGA Exchange-Correlation Functional	Y	—	—	0.200000	—	—	—	—	—
B3LYP-CHG	B3LYP Hybrid-GGA Exchange-Correlation Functional	Y	—	—	0.200000	—	—	—	-CHG	Chai and Head-Gordon Dispersion Correction
B3LYP-D	B3LYP Hybrid-GGA Exchange-Correlation Functional	Y	—	—	0.200000	—	—	—	-D2	Grimme’s -D2 Dispersion Correction
B3LYP-D1	B3LYP Hybrid-GGA Exchange-Correlation Functional	Y	—	—	0.200000	—	—	—	-D1	Grimme’s -D1 Dispersion Correction
B3LYP-D3	B3LYP Hybrid-GGA Exchange-Correlation Functional	Y	—	—	0.200000	—	—	—	-D3ZERO	Grimme’s -D3 (zero-damping) Dispersion Correction
B3LYP-D3BJ	B3LYP Hybrid-GGA Exchange-Correlation Functional	Y	—	—	0.200000	—	—	—	-D3BJ	Grimme’s -D3 (BJ-damping) Dispersion Correction
B3_X	Becke88 GGA Exchange (B3LYP weighting)	Y	—	—	—	—	—	—	—	—
B88_X	Becke88 GGA Exchange	Y	—	—	—	—	—	—	—	—
B97-0	B97-0 Hybrid-GGA Exchange-Correlation Functional	Y	—	—	0.194300	—	—	—	—	—
B97-1	B97-1 Hybrid-GGA Exchange-Correlation Functional	Y	—	—	0.210000	—	—	—	—	—
B97-2	B97-2 Hybrid-GGA Exchange-Correlation Functional	Y	—	—	0.210000	—	—	—	—	—
B97-D	B97-D Pure-GGA Exchange-Correlation Functional	Y	—	—	—	—	—	—	-D2	Grimme’s -D2 Dispersion Correction
B97-D3	B97-D Pure-GGA Exchange-Correlation Functional	Y	—	—	—	—	—	—	-D3ZERO	Grimme’s -D3 (zero-damping) Dispersion Correction
B97-D3BJ	B97-D Pure-GGA Exchange-Correlation Functional	Y	—	—	—	—	—	—	-D3BJ	Grimme’s -D3 (BJ-damping) Dispersion Correction
BLYP	BLYP GGA Exchange-Correlation Functional	Y	—	—	—	—	—	—	—	—
BLYP-D	BLYP GGA Exchange-Correlation Functional	Y	—	—	—	—	—	—	-D2	Grimme’s -D2 Dispersion Correction
BLYP-D1	B3LYP Hybrid-GGA Exchange-Correlation Functional	Y	—	—	0.200000	—	—	—	-D1	Grimme’s -D1 Dispersion Correction
BLYP-D3	BLYP GGA Exchange-Correlation Functional	Y	—	—	—	—	—	—	-D3ZERO	Grimme’s -D3 (zero-damping) Dispersion Correction
BLYP-D3BJ	BLYP GGA Exchange-Correlation Functional	Y	—	—	—	—	—	—	-D3BJ	Grimme’s -D3 (BJ-damping) Dispersion Correction
BP86	BP86 GGA Exchange-Correlation Functional	Y	—	—	—	—	—	—	—	—
BP86-D	BP86 GGA Exchange-Correlation Functional	Y	—	—	—	—	—	—	-D2	Grimme’s -D2 Dispersion Correction
BP86-D1	B3LYP Hybrid-GGA Exchange-Correlation Functional	Y	—	—	0.200000	—	—	—	-D1	Grimme’s -D1 Dispersion Correction
BP86-D3	BP86 GGA Exchange-Correlation Functional	Y	—	—	—	—	—	—	-D3ZERO	Grimme’s -D3 (zero-damping) Dispersion Correction
BP86-D3BJ	BP86 GGA Exchange-Correlation Functional	Y	—	—	—	—	—	—	-D3BJ	Grimme’s -D3 (BJ-damping) Dispersion Correction
DSD-BLYP	DSD-BLYP Dispersion-corrected SCS Double Hybrid XC Functional	Y	—	—	0.710000	—	1.000000	0.430000 / 0.460000	-D2	Grimme’s -D2 Dispersion Correction
DSD-PBEP86	DSD-PBEP86 Dispersion-corrected SCS Double Hybrid XC Functional (opt. for -D2)	Y	—	—	0.680000	—	1.000000	0.230000 / 0.510000	-D2	Grimme’s -D2 Dispersion Correction
DSD-PBEPBE	DSD-PBEPBE Dispersion-corrected SCS Double Hybrid XC Functional	Y	—	—	0.660000	—	1.000000	0.120000 / 0.530000	-D2	Grimme’s -D2 Dispersion Correction
FT97	FT97 GGA Exchange-Correlation Functional	Y	—	—	—	—	—	—	—	—
FT97B_X	Filitov and Theil 1997 Exchange	Y	—	—	—	—	—	—	—	—
FT97_C	FT97 Correlation (Involves Ei functions)	Y	—	—	—	—	—	—	—	—
HCTH	HCTH Pure-GGA Exchange-Correlation Functional	Y	—	—	—	—	—	—	—	—
HCTH120	HCTH120 Pure-GGA Exchange-Correlation Functional	Y	—	—	—	—	—	—	—	—
HCTH120-D3	HCTH120 Pure-GGA Exchange-Correlation Functional	Y	—	—	—	—	—	—	-D3ZERO	Grimme’s -D3 (zero-damping) Dispersion Correction
HCTH120-D3BJ	HCTH120 Pure-GGA Exchange-Correlation Functional	Y	—	—	—	—	—	—	-D3BJ	Grimme’s -D3 (BJ-damping) Dispersion Correction
HCTH147	HCTH147 Pure-GGA Exchange-Correlation Functional	Y	—	—	—	—	—	—	—	—
HCTH407	HCTH407 Pure-GGA Exchange-Correlation Functional	Y	—	—	—	—	—	—	—	—
HF+D		—	—	—	1.000000	—	—	—	-DAS2010	Podeszwa and Szalewicz Dispersion Correction
LYP_C	LYP Correlation	Y	—	—	—	—	—	—	—	—
M05	Heavily Parameterized Hybrid Meta-GGA XC Functional	Y	Y	—	0.280000	—	—	—	—	—
M05-2X	Heavily Parameterized Hybrid Meta-GGA XC Functional	Y	Y	—	0.560000	—	—	—	—	—
M05-2X-D3	Heavily Parameterized Hybrid Meta-GGA XC Functional	Y	Y	—	0.560000	—	—	—	-D3ZERO	Grimme’s -D3 (zero-damping) Dispersion Correction
M05-D3	Heavily Parameterized Hybrid Meta-GGA XC Functional	Y	Y	—	0.280000	—	—	—	-D3ZERO	Grimme’s -D3 (zero-damping) Dispersion Correction
P86_C	P86 Correlation (PZ81 LSDA + P86 GGA)	Y	—	—	—	—	—	—	—	—
PBE	PBE GGA Exchange-Correlation Functional	Y	—	—	—	—	—	—	—	—
PBE-D	PBE GGA Exchange-Correlation Functional	Y	—	—	—	—	—	—	-D2	Grimme’s -D2 Dispersion Correction
PBE-D1	PBE GGA Exchange-Correlation Functional	Y	—	—	—	—	—	—	-D1	Grimme’s -D1 Dispersion Correction
PBE-D3	PBE GGA Exchange-Correlation Functional	Y	—	—	—	—	—	—	-D3ZERO	Grimme’s -D3 (zero-damping) Dispersion Correction
PBE-D3BJ	PBE GGA Exchange-Correlation Functional	Y	—	—	—	—	—	—	-D3BJ	Grimme’s -D3 (BJ-damping) Dispersion Correction
PBE0	PBE0 Hybrid GGA Exchange-Correlation Functional	Y	—	—	0.250000	—	—	—	—	—
PBE0-2	PBE0-2 Double Hydrid Exchange-Correlation Functional	Y	—	—	0.793701	—	0.500000	—	—	—
PBE0-D	PBE0 Hybrid GGA Exchange-Correlation Functional	Y	—	—	0.250000	—	—	—	-D2	Grimme’s -D2 Dispersion Correction
PBE0-D3	PBE0 Hybrid GGA Exchange-Correlation Functional	Y	—	—	0.250000	—	—	—	-D3ZERO	Grimme’s -D3 (zero-damping) Dispersion Correction
PBE0-D3BJ	PBE0 Hybrid GGA Exchange-Correlation Functional	Y	—	—	0.250000	—	—	—	-D3BJ	Grimme’s -D3 (BJ-damping) Dispersion Correction
PBESOL_X	PBEsol GGA Exchange Hole (Parameter Free)	Y	—	—	—	—	—	—	—	—
PBE_C	PBE Correlation	Y	—	—	—	—	—	—	—	—
PBE_X	PBE GGA Exchange Hole (Parameter Free)	Y	—	—	—	—	—	—	—	—
PW91	PW91 GGA Exchange-Correlation Functional	Y	—	—	—	—	—	—	—	—
PW91_C	PW91 Correlation	Y	—	—	—	—	—	—	—	—
PW91_X	PW91 Parameterized GGA Exchange	Y	—	—	—	—	—	—	—	—
PW92_C		—	—	—	—	—	—	—	—	—
PZ81_C	PZ81 Correlation	—	—	—	—	—	—	—	—	—
RPBE_X	RPBE GGA Exchange Hole (Parameter Free)	Y	—	—	—	—	—	—	—	—
SOGGA	Second Order GGA Exchange-Correlation Functional	Y	—	—	—	—	—	—	—	—
SOGGA_X	Second Order GGA Exchange Hole (Parameter Free)	Y	—	—	—	—	—	—	—	—
SVWN	SVWN3 (RPA) LSDA Functional	—	—	—	—	—	—	—	—	—
S_X	Slater LSDA Exchange	—	—	—	—	—	—	—	—	—
VWN3RPA_C	VWN3 (RPA) LSDA Correlation	—	—	—	—	—	—	—	—	—
VWN3_C	VWN3 LSDA Correlation	—	—	—	—	—	—	—	—	—
VWN5RPA_C	VWN5 (RPA) LSDA Correlation	—	—	—	—	—	—	—	—	—
VWN5_C	VWN5 LSDA Correlation	—	—	—	—	—	—	—	—	—
dlDF	Dispersionless Hybrid Meta-GGA XC Functional	Y	Y	—	0.614413	—	—	—	—	—
dlDF+D	Dispersionless Hybrid Meta-GGA XC Functional	Y	Y	—	0.614413	—	—	—	-DAS2010	Podeszwa and Szalewicz Dispersion Correction
dlDF+D09	Dispersionless Hybrid Meta-GGA XC Functional	Y	Y	—	0.614413	—	—	—	-DAS2009	Podeszwa and Szalewicz Dispersion Correction
wB88_X	B88 Short-Range GGA Exchange (HJS Model)	Y	—	0.300000	—	—	—	—	—	—
wB97	Parameterized LRC B97 GGA XC Functional	Y	—	0.400000	—	—	—	—	—	—
wB97X	Parameterized Hybrid LRC B97 GGA XC Functional	Y	—	0.400000	0.157706	—	—	—	—	—
wB97X-2(LP)	Double Hybrid LRC B97 GGA XC Functional (Large Pople parametrization)	Y	—	0.300000	0.678792	—	1.000000	0.581569 / 0.477992	—	—
wB97X-2(TQZ)	Double Hybrid LRC B97 GGA XC Functional (TQZ parametrization)	Y	—	0.300000	0.636158	—	1.000000	0.529319 / 0.447105	—	—
wB97X-D	Parameterized Hybrid LRC B97 GGA XC Functional with Dispersion	Y	—	0.200000	0.222036	—	—	—	-CHG	Chai and Head-Gordon Dispersion Correction
wBLYP	BLYP SR-XC Functional (HJS Model)	Y	—	0.300000	—	—	—	—	—	—
wPBE	PBE SR-XC Functional (HJS Model)	Y	—	0.400000	—	—	—	—	—	—
wPBE0	PBE0 SR-XC Functional (HJS Model)	Y	—	0.300000	0.250000	—	—	—	—	—
wPBE_X	PBE Short-Range GGA Exchange (HJS Model)	Y	—	0.300000	—	—	—	—	—	—
wPBEsol	PBEsol SR-XC Functional (HJS Model)	Y	—	0.400000	—	—	—	—	—	—
wPBEsol0	PBEsol0 SR-XC Functional (HJS Model)	Y	—	0.300000	0.250000	—	—	—	—	—
wPBEsol_X	PBEsol Short-Range GGA Exchange (HJS Model)	Y	—	0.300000	—	—	—	—	—	—
wSVWN	LSDA SR-XC Functional	—	—	0.300000	—	—	—	—	—	—
wS_X	Slater Short-Range LSDA Exchange	—	—	0.300000	—	—	—	—	—	—