.. 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 | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | 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 | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | 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 | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | B97-D3M | B97-D Pure-GGA Exchange-Correlation Functional | Y | --- | --- | --- | --- | --- | --- | -D3MZERO | Grimme's -D3 (zero-damping, short-range refitted) Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | B97-D3MBJ | B97-D Pure-GGA Exchange-Correlation Functional | Y | --- | --- | --- | --- | --- | --- | -D3MBJ | Grimme's -D3 (BJ-damping, short-range refitted) 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 (VWN1-RPA) | 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 | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | BLYP-D3M | BLYP GGA Exchange-Correlation Functional | Y | --- | --- | --- | --- | --- | --- | -D3MZERO | Grimme's -D3 (zero-damping, short-range refitted) Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | BLYP-D3MBJ | BLYP GGA Exchange-Correlation Functional | Y | --- | --- | --- | --- | --- | --- | -D3MBJ | Grimme's -D3 (BJ-damping, short-range refitted) 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 | BP86 GGA Exchange-Correlation Functional | Y | --- | --- | --- | --- | --- | --- | -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 | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | BP86-D3M | BP86 GGA Exchange-Correlation Functional | Y | --- | --- | --- | --- | --- | --- | -D3MZERO | Grimme's -D3 (zero-damping, short-range refitted) Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | BP86-D3MBJ | BP86 GGA Exchange-Correlation Functional | Y | --- | --- | --- | --- | --- | --- | -D3MBJ | Grimme's -D3 (BJ-damping, short-range refitted) 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 | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | HF_X | Hartree-Fock Exchange Functional | --- | --- | --- | 1.000000 | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | 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 | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | PBE-D3M | PBE GGA Exchange-Correlation Functional | Y | --- | --- | --- | --- | --- | --- | -D3MZERO | Grimme's -D3 (zero-damping, short-range refitted) Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | PBE-D3MBJ | PBE GGA Exchange-Correlation Functional | Y | --- | --- | --- | --- | --- | --- | -D3MBJ | Grimme's -D3 (BJ-damping, short-range refitted) 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 | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | PBEA_C | New Implementation of PBEC in wPBEc-sr. | Y | --- | --- | --- | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | PBESOL_X | PBEsol GGA Exchange Hole (Parameter Free) | Y | --- | --- | --- | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | PBE_C | PBE Correlation | Y | --- | --- | --- | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | PBE_X | PBE GGA Exchange Hole (Parameter Free) | Y | --- | --- | --- | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | PW91 | PW91 GGA Exchange-Correlation Functional | Y | --- | --- | --- | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | PW91_C | PW91 Correlation | Y | --- | --- | --- | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | PW91_X | PW91 Parameterized GGA Exchange | Y | --- | --- | --- | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | PW92A_C | New Implementation of PW92C in wPBEc-sr. | Y | --- | --- | --- | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | 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 LSDA Correlation, RPA Parameters, VWN1 Spin Polarization | --- | --- | --- | --- | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | VWN3_C | VWN3 LSDA Correlation, QMC Parameters, VWN1 Spin Polarization | --- | --- | --- | --- | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | VWN5RPA_C | VWN5 LSDA Correlation, RPA Parameters, VWN5 Spin Polarization | --- | --- | --- | --- | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | VWN5_C | VWN5 LSDA Correlation, QMC Parameters, VWN5 Spin Polarization | --- | --- | --- | --- | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | WPBE-D3 | PBE SR-XC Functional (HJS Model) | Y | --- | 0.400000 | --- | --- | --- | --- | -D3ZERO | Grimme's -D3 (zero-damping) Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | WPBE-D3M | PBE SR-XC Functional (HJS Model) | Y | --- | 0.400000 | --- | --- | --- | --- | -D3MZERO | Grimme's -D3 (zero-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 | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | 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 | --- | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | wPBE-D3BJ | PBE SR-XC Functional (HJS Model) | Y | --- | 0.400000 | --- | --- | --- | --- | -D3BJ | Grimme's -D3 (BJ-damping) Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | wPBE-D3MBJ | PBE SR-XC Functional (HJS Model) | Y | --- | 0.400000 | --- | --- | --- | --- | -D3MBJ | Grimme's -D3 (BJ-damping, short-range refitted) Dispersion Correction | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | wPBE0 | PBE0 SR-XC Functional (HJS Model) | Y | --- | 0.300000 | 0.250000 | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | wPBE2 | Double-Hybrid PBE LRC Functional | Y | --- | 0.300000 | --- | 0.500000 | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | wPBE_C | Short-Range PBE Correlation Functional | Y | --- | --- | --- | 0.500000 | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | 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 | --- | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | wPW92_C | Short-Range PW92 Correlation Functional | Y | --- | --- | --- | 0.300000 | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | wSVWN | LSDA SR-XC Functional | --- | --- | 0.300000 | --- | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | wS_X | Slater Short-Range LSDA Exchange | --- | --- | 0.300000 | --- | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+