.. table:: DFT functionals available in |PSIfour| +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | Name | Description | GGA? | Meta? | X_LRC? | X_Hybrid? | C_LRC? | C_Hybrid? | Dispersion? | Dispersion Description | +======================+==================================================================================+============+============+============+============+============+============+======================+==============================================================+ | B3LYP | B3LYP Hybrid-GGA Exchange-Correlation Functional | Y | --- | --- | 0.200000 | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | B3LYP-D | B3LYP Hybrid-GGA Exchange-Correlation Functional | Y | --- | --- | 0.200000 | --- | --- | -D2 | Grimme's -D2 Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | B3LYP5 | B3LYP5 Hybrid-GGA Exchange-Correlation Functional | Y | --- | --- | 0.200000 | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | B3LYP5-D | B3LYP5 Hybrid-GGA Exchange-Correlation Functional | Y | --- | --- | 0.200000 | --- | --- | -D2 | Grimme's -D2 Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | B3_X | Becke88 GGA Exchange (B3LYP weighting) | Y | --- | --- | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | B88_X | Becke88 GGA Exchange | Y | --- | --- | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | B97-0 | B97-0 Hybrid-GGA Exchange-Correlation Functional | Y | --- | --- | 0.194300 | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | B97-1 | B97-1 Hybrid-GGA Exchange-Correlation Functional | Y | --- | --- | 0.210000 | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | B97-2 | B97-2 Hybrid-GGA Exchange-Correlation Functional | Y | --- | --- | 0.210000 | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | B97-D | B97-D Pure-GGA Exchange-Correlation Functional | Y | --- | --- | --- | --- | --- | -D2 | Grimme's -D2 Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | BLYP | BLYP GGA Exchange-Correlation Functional | Y | --- | --- | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | BLYP-D | BLYP GGA Exchange-Correlation Functional | Y | --- | --- | --- | --- | --- | -D2 | Grimme's -D2 Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | BP86 | BP86 GGA Exchange-Correlation Functional | Y | --- | --- | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | FT97 | FT97 GGA Exchange-Correlation Functional | Y | --- | --- | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | FT97B_X | Filitov and Theil 1997 Exchange | Y | --- | --- | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | FT97_C | FT97 Correlation (Involves Ei functions) | Y | --- | --- | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | HCTH | HCTH Pure-GGA Exchange-Correlation Functional | Y | --- | --- | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | HCTH120 | HCTH120 Pure-GGA Exchange-Correlation Functional | Y | --- | --- | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | HCTH147 | HCTH147 Pure-GGA Exchange-Correlation Functional | Y | --- | --- | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | HCTH407 | HCTH407 Pure-GGA Exchange-Correlation Functional | Y | --- | --- | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | LYP_C | LYP Correlation | Y | --- | --- | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | M05 | Heavily Parameterized Hybrid Meta-GGA XC Functional | Y | Y | --- | 0.280000 | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | M05-2X | Heavily Parameterized Hybrid Meta-GGA XC Functional | Y | Y | --- | 0.560000 | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | P86_C | P86 Correlation (PZ81 LSDA + P86 GGA) | Y | --- | --- | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | PBE | PBE GGA Exchange-Correlation Functional | Y | --- | --- | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | PBE-D | PBE GGA Exchange-Correlation Functional | Y | --- | --- | --- | --- | --- | -D2 | Grimme's -D2 Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | PBE0 | PBE0 Hybrid GGA Exchange-Correlation Functional | Y | --- | --- | 0.250000 | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | PBESOL_X | PBEsol GGA Exchange Hole (Parameter Free) | Y | --- | --- | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | PBE_C | PBE Correlation | Y | --- | --- | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | PBE_X | PBE GGA Exchange Hole (Parameter Free) | Y | --- | --- | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | PW91 | PW91 GGA Exchange-Correlation Functional | Y | --- | --- | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | PW91_C | PW91 Correlation | Y | --- | --- | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | PW91_X | PW91 Parameterized GGA Exchange | Y | --- | --- | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | PW92_C | | --- | --- | --- | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | PZ81_C | PZ81 Correlation | --- | --- | --- | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | SVWN | SVWN3 (RPA) LSDA Functional | --- | --- | --- | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | S_X | Slater LSDA Exchange | --- | --- | --- | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | VWN3RPA_C | VWN3 (RPA) LSDA Correlation | --- | --- | --- | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | VWN3_C | VWN3 LSDA Correlation | --- | --- | --- | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | VWN5RPA_C | VWN5 (RPA) LSDA Correlation | --- | --- | --- | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | VWN5_C | VWN5 LSDA Correlation | --- | --- | --- | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | wB88_X | B88 Short-Range GGA Exchange (HJS Model) | Y | --- | 0.300000 | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | wB97 | Parameterized LRC B97 GGA XC Functional | Y | --- | 0.400000 | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | wB97X | Parameterized Hybrid LRC B97 GGA XC Functional | Y | --- | 0.400000 | 0.157706 | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | wB97X-D | Parameterized Hybrid LRC B97 GGA XC Functional with Dispersion | Y | --- | 0.200000 | 0.222036 | --- | --- | -CHG | Chai and Head-Gordon Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | wBLYP | BLYP SR-XC Functional (HJS Model) | Y | --- | 0.300000 | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | wPBE | PBE SR-XC Functional (HJS Model) | Y | --- | 0.400000 | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | wPBE0 | PBE0 SR-XC Functional (HJS Model) | Y | --- | 0.300000 | 0.250000 | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | wPBE_X | PBE Short-Range GGA Exchange (HJS Model) | Y | --- | 0.300000 | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | wPBEsol | PBEsol SR-XC Functional (HJS Model) | Y | --- | 0.400000 | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | wPBEsol0 | PBEsol0 SR-XC Functional (HJS Model) | Y | --- | 0.300000 | 0.250000 | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | wPBEsol_X | PBEsol Short-Range GGA Exchange (HJS Model) | Y | --- | 0.300000 | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | wSVWN | LSDA SR-XC Functional | --- | --- | 0.300000 | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+ | wS_X | Slater Short-Range LSDA Exchange | --- | --- | 0.300000 | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+--------------------------------------------------------------+