.. _`table:opt_dft`: +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | name | calls method | +=============================+==============================================================================================================================================+ | b3lyp | B3LYP Hybrid-GGA Exchange-Correlation Functional | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | b3lyp-chg | B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Chai and Head-Gordon Dispersion Correction | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | b3lyp-d | B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Grimme's -D2 Dispersion Correction | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | b3lyp-d1 | B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Grimme's -D1 Dispersion Correction | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | b3lyp-d3 | B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Grimme's -D3 (zero-damping) Dispersion Correction | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | b3lyp-d3bj | B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Grimme's -D3 (BJ-damping) Dispersion Correction | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | b3_x | Becke88 GGA Exchange (B3LYP weighting) | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | b88_x | Becke88 GGA Exchange | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | b97-0 | B97-0 Hybrid-GGA Exchange-Correlation Functional | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | b97-1 | B97-1 Hybrid-GGA Exchange-Correlation Functional | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | b97-2 | B97-2 Hybrid-GGA Exchange-Correlation Functional | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | b97-d | B97-D Pure-GGA Exchange-Correlation Functional w/ Grimme's -D2 Dispersion Correction | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | b97-d3 | B97-D Pure-GGA Exchange-Correlation Functional w/ Grimme's -D3 (zero-damping) Dispersion Correction | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | b97-d3bj | B97-D Pure-GGA Exchange-Correlation Functional w/ Grimme's -D3 (BJ-damping) Dispersion Correction | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | blyp | BLYP GGA Exchange-Correlation Functional | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | blyp-d | BLYP GGA Exchange-Correlation Functional w/ Grimme's -D2 Dispersion Correction | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | blyp-d1 | B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Grimme's -D1 Dispersion Correction | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | blyp-d3 | BLYP GGA Exchange-Correlation Functional w/ Grimme's -D3 (zero-damping) Dispersion Correction | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | blyp-d3bj | BLYP GGA Exchange-Correlation Functional w/ Grimme's -D3 (BJ-damping) Dispersion Correction | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | bp86 | BP86 GGA Exchange-Correlation Functional | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | bp86-d | BP86 GGA Exchange-Correlation Functional w/ Grimme's -D2 Dispersion Correction | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | bp86-d1 | B3LYP Hybrid-GGA Exchange-Correlation Functional w/ Grimme's -D1 Dispersion Correction | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | bp86-d3 | BP86 GGA Exchange-Correlation Functional w/ Grimme's -D3 (zero-damping) Dispersion Correction | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | bp86-d3bj | BP86 GGA Exchange-Correlation Functional w/ Grimme's -D3 (BJ-damping) Dispersion Correction | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | ft97 | FT97 GGA Exchange-Correlation Functional | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | ft97b_x | Filitov and Theil 1997 Exchange | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | ft97_c | FT97 Correlation (Involves Ei functions) | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | hcth | HCTH Pure-GGA Exchange-Correlation Functional | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | hcth120 | HCTH120 Pure-GGA Exchange-Correlation Functional | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | hcth120-d3 | HCTH120 Pure-GGA Exchange-Correlation Functional w/ Grimme's -D3 (zero-damping) Dispersion Correction | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | hcth120-d3bj | HCTH120 Pure-GGA Exchange-Correlation Functional w/ Grimme's -D3 (BJ-damping) Dispersion Correction | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | hcth147 | HCTH147 Pure-GGA Exchange-Correlation Functional | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | hcth407 | HCTH407 Pure-GGA Exchange-Correlation Functional | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | hf+d | w/ Podeszwa and Szalewicz Dispersion Correction | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | lyp_c | LYP Correlation | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | m05 | Heavily Parameterized Hybrid Meta-GGA XC Functional | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | m05-2x | Heavily Parameterized Hybrid Meta-GGA XC Functional | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | m05-2x-d3 | Heavily Parameterized Hybrid Meta-GGA XC Functional w/ Grimme's -D3 (zero-damping) Dispersion Correction | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | m05-d3 | Heavily Parameterized Hybrid Meta-GGA XC Functional w/ Grimme's -D3 (zero-damping) Dispersion Correction | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | p86_c | P86 Correlation (PZ81 LSDA + P86 GGA) | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | pbe | PBE GGA Exchange-Correlation Functional | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | pbe-d | PBE GGA Exchange-Correlation Functional w/ Grimme's -D2 Dispersion Correction | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | pbe-d1 | PBE GGA Exchange-Correlation Functional w/ Grimme's -D1 Dispersion Correction | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | pbe-d3 | PBE GGA Exchange-Correlation Functional w/ Grimme's -D3 (zero-damping) Dispersion Correction | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | pbe-d3bj | PBE GGA Exchange-Correlation Functional w/ Grimme's -D3 (BJ-damping) Dispersion Correction | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | pbe0 | PBE0 Hybrid GGA Exchange-Correlation Functional | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | pbe0-d | PBE0 Hybrid GGA Exchange-Correlation Functional w/ Grimme's -D2 Dispersion Correction | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | pbe0-d3 | PBE0 Hybrid GGA Exchange-Correlation Functional w/ Grimme's -D3 (zero-damping) Dispersion Correction | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | pbe0-d3bj | PBE0 Hybrid GGA Exchange-Correlation Functional w/ Grimme's -D3 (BJ-damping) Dispersion Correction | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | pbesol_x | PBEsol GGA Exchange Hole (Parameter Free) | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | pbe_c | PBE Correlation | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | pbe_x | PBE GGA Exchange Hole (Parameter Free) | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | pw91 | PW91 GGA Exchange-Correlation Functional | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | pw91_c | PW91 Correlation | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | pw91_x | PW91 Parameterized GGA Exchange | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | pw92_c | | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | pz81_c | PZ81 Correlation | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | rpbe_x | RPBE GGA Exchange Hole (Parameter Free) | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | sogga | Second Order GGA Exchange-Correlation Functional | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | sogga_x | Second Order GGA Exchange Hole (Parameter Free) | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | svwn | SVWN3 (RPA) LSDA Functional | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | s_x | Slater LSDA Exchange | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | vwn3rpa_c | VWN3 (RPA) LSDA Correlation | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | vwn3_c | VWN3 LSDA Correlation | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | vwn5rpa_c | VWN5 (RPA) LSDA Correlation | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | vwn5_c | VWN5 LSDA Correlation | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | dldf | Dispersionless Hybrid Meta-GGA XC Functional | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | dldf+d | Dispersionless Hybrid Meta-GGA XC Functional w/ Podeszwa and Szalewicz Dispersion Correction | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | dldf+d09 | Dispersionless Hybrid Meta-GGA XC Functional w/ Podeszwa and Szalewicz Dispersion Correction | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | wb88_x | B88 Short-Range GGA Exchange (HJS Model) | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | wb97 | Parameterized LRC B97 GGA XC Functional | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | wb97x | Parameterized Hybrid LRC B97 GGA XC Functional | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | wb97x-d | Parameterized Hybrid LRC B97 GGA XC Functional with Dispersion w/ Chai and Head-Gordon Dispersion Correction | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | wblyp | BLYP SR-XC Functional (HJS Model) | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | wpbe | PBE SR-XC Functional (HJS Model) | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | wpbe0 | PBE0 SR-XC Functional (HJS Model) | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | wpbe_x | PBE Short-Range GGA Exchange (HJS Model) | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | wpbesol | PBEsol SR-XC Functional (HJS Model) | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | wpbesol0 | PBEsol0 SR-XC Functional (HJS Model) | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | wpbesol_x | PBEsol Short-Range GGA Exchange (HJS Model) | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | wsvwn | LSDA SR-XC Functional | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+ | ws_x | Slater Short-Range LSDA Exchange | +-----------------------------+----------------------------------------------------------------------------------------------------------------------------------------------+