.. table:: DFT functionals available in |PSIfour| +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+--------------------------------------------------------------+ | 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 | --- | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+--------------------------------------------------------------+