GGA functionals available in PSI4ΒΆ
Name Description GGA? Meta? X_LRC? X_Hybrid? C_LRC? C_Hybrid? C_SCS? SS/OS Dispersion? Dispersion Description
B3_X Becke88 GGA Exchange (B3LYP weighting) Y
B86BPBE B86BPBE GGA Exchange-Correlation Functional Y
B88_X Becke88 GGA Exchange Y
B97-D B97-D Pure-GGA Exchange-Correlation Functional Y Y  
B97-D3 B97-D Pure-GGA Exchange-Correlation Functional Y Y  
B97-D3BJ B97-D Pure-GGA Exchange-Correlation Functional Y Y  
B97-D3M B97-D Pure-GGA Exchange-Correlation Functional Y Y  
B97-D3MBJ B97-D Pure-GGA Exchange-Correlation Functional Y 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  
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  
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 Y  
HCTH120-D3BJ HCTH120 Pure-GGA Exchange-Correlation Functional Y Y  
HCTH147 HCTH147 Pure-GGA Exchange-Correlation Functional Y
HCTH407 HCTH407 Pure-GGA Exchange-Correlation Functional Y
LYP_C LYP Correlation Y
P86_C P86 Correlation (PZ81 LSDA + P86 GGA) 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  
PBEA_C New Implementation of PBEC in wPBEc-sr. Y
PBESOL_X PBEsol GGA Exchange Hole (Parameter Free) Y
PBE_C PBE Correlation Y
PBE_X PBE GGA Exchange Hole (Parameter Free) Y
PW86PBE PW86PBE GGA Exchange-Correlation Functional Y
PW91 PW91 GGA Exchange-Correlation Functional Y
PW91_C PW91 Correlation Y
PW91_X PW91 Parameterized GGA Exchange Y
PW92A_C New Implementation of PW92C in wPBEc-sr. Y
RPBE_X RPBE GGA Exchange Hole (Parameter Free) Y
SOGGA Second Order GGA Exchange-Correlation Functional Y
SOGGA_X Second Order GGA Exchange Hole (Parameter Free) Y
wPBE_C Short-Range PBE Correlation Functional Y 0.500000
wPW92_C Short-Range PW92 Correlation Functional Y 0.300000