.. table:: GGA functionals available in |PSIfour| +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | Name | Description | GGA? | Meta? | X_LRC? | X_Hybrid? | C_LRC? | C_Hybrid? | C_SCS? SS/OS | Dispersion? | Dispersion Description | +======================+==================================================================================+============+============+============+============+============+============+======================+======================+=============================================================================+ | B3_X | Becke88 GGA Exchange (B3LYP weighting) | Y | --- | --- | --- | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | B88_X | Becke88 GGA Exchange | Y | --- | --- | --- | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | 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-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 | --- | --- | --- | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | LYP_C | LYP Correlation | Y | --- | --- | --- | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | 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 | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | 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 | --- | --- | --- | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | 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 | --- | --- | --- | --- | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | wPBE_C | Short-Range PBE Correlation Functional | Y | --- | --- | --- | 0.500000 | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+ | wPW92_C | Short-Range PW92 Correlation Functional | Y | --- | --- | --- | 0.300000 | --- | --- | --- | --- | +----------------------+----------------------------------------------------------------------------------+------------+------------+------------+------------+------------+------------+----------------------+----------------------+-----------------------------------------------------------------------------+