.. 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 | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | B2PLYP-D3M | B2PLYP Double Hybrid Exchange-Correlation Functional | Y | --- | --- | 0.530000 | --- | 0.270000 | --- | -D3MZERO | Grimme's -D3 (zero-damping, short-range refitted) Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | B2PLYP-D3MBJ | B2PLYP Double Hybrid Exchange-Correlation Functional | Y | --- | --- | 0.530000 | --- | 0.270000 | --- | -D3MBJ | Grimme's -D3 (BJ-damping, short-range refitted) Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | B3LYP | B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA) | Y | --- | --- | 0.200000 | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | B3LYP-CHG | B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA) | Y | --- | --- | 0.200000 | --- | --- | --- | -CHG | Chai and Head-Gordon Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | B3LYP-D | B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA) | Y | --- | --- | 0.200000 | --- | --- | --- | -D2 | Grimme's -D2 Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | B3LYP-D1 | B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA) | Y | --- | --- | 0.200000 | --- | --- | --- | -D1 | Grimme's -D1 Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | B3LYP-D3 | B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA) | Y | --- | --- | 0.200000 | --- | --- | --- | -D3ZERO | Grimme's -D3 (zero-damping) Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | B3LYP-D3BJ | B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA) | Y | --- | --- | 0.200000 | --- | --- | --- | -D3BJ | Grimme's -D3 (BJ-damping) Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | B3LYP-D3M | B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA) | Y | --- | --- | 0.200000 | --- | --- | --- | -D3MZERO | Grimme's -D3 (zero-damping, short-range refitted) Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | B3LYP-D3MBJ | B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA) | Y | --- | --- | 0.200000 | --- | --- | --- | -D3MBJ | Grimme's -D3 (BJ-damping, short-range refitted) Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | B3LYP5 | B3LYP5 Hybrid-GGA Exchange-Correlation Functional (VWN5) | Y | --- | --- | 0.200000 | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | B3LYP5-D | B3LYP5 Hybrid-GGA Exchange-Correlation Functional (VWN5) | Y | --- | --- | 0.200000 | --- | --- | --- | -D2 | Grimme's -D2 Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | B3LYP5-D3 | B3LYP5 Hybrid-GGA Exchange-Correlation Functional (VWN5) | Y | --- | --- | 0.200000 | --- | --- | --- | -D3ZERO | Grimme's -D3 (zero-damping) Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | B3LYP5-D3BJ | B3LYP5 Hybrid-GGA Exchange-Correlation Functional (VWN5) | Y | --- | --- | 0.200000 | --- | --- | --- | -D3BJ | Grimme's -D3 (BJ-damping) Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | B3LYP5-D3M | B3LYP5 Hybrid-GGA Exchange-Correlation Functional (VWN5) | Y | --- | --- | 0.200000 | --- | --- | --- | -D3MZERO | Grimme's -D3 (zero-damping, short-range refitted) Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | B3LYP5-D3MBJ | B3LYP5 Hybrid-GGA Exchange-Correlation Functional (VWN5) | Y | --- | --- | 0.200000 | --- | --- | --- | -D3MBJ | Grimme's -D3 (BJ-damping, short-range refitted) 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 (VWN1-RPA) | Y | --- | --- | 0.200000 | --- | --- | --- | -D1 | Grimme's -D1 Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | HF+D | | --- | --- | --- | 1.000000 | --- | --- | --- | -DAS2010 | Podeszwa and Szalewicz Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | HF_X | Hartree-Fock Exchange Functional | --- | --- | --- | 1.000000 | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | 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 | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | PBE0-D3M | PBE0 Hybrid GGA Exchange-Correlation Functional | Y | --- | --- | 0.250000 | --- | --- | --- | -D3MZERO | Grimme's -D3 (zero-damping, short-range refitted) Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | PBE0-D3MBJ | PBE0 Hybrid GGA Exchange-Correlation Functional | Y | --- | --- | 0.250000 | --- | --- | --- | -D3MBJ | Grimme's -D3 (BJ-damping, short-range refitted) 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-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 | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+