.. table:: Hybrid 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 | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+--------------------------------------------------------------+ | 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 | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+--------------------------------------------------------------+ | BLYP-D1 | B3LYP Hybrid-GGA Exchange-Correlation Functional | Y | --- | --- | 0.200000 | --- | --- | --- | -D1 | Grimme's -D1 Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+--------------------------------------------------------------+ | BP86-D1 | B3LYP Hybrid-GGA Exchange-Correlation Functional | Y | --- | --- | 0.200000 | --- | --- | --- | -D1 | Grimme's -D1 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 | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+--------------------------------------------------------------+ | HF+D | | --- | --- | --- | 1.000000 | --- | --- | --- | -DAS2010 | Podeszwa and Szalewicz Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+--------------------------------------------------------------+ | 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 | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+--------------------------------------------------------------+ | 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 | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+--------------------------------------------------------------+ | 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 | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+--------------------------------------------------------------+ | 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 | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+--------------------------------------------------------------+ | wPBE0 | PBE0 SR-XC Functional (HJS Model) | Y | --- | 0.300000 | 0.250000 | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+--------------------------------------------------------------+ | wPBEsol0 | PBEsol0 SR-XC Functional (HJS Model) | Y | --- | 0.300000 | 0.250000 | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+--------------------------------------------------------------+