| name | calls method DFT [manual] |
|---|---|
| b3lyp | B3LYP Hybrid-GGA Exchange-Correlation Functional (VWN1-RPA) |
| b3lyp-d | |
| b3lyp-d3 | |
| b3lyp-d3bj | |
| b3lyp-d3m | |
| b3lyp-d3mbj | |
| b3lyp5 | B3LYP5 Hybrid-GGA Exchange-Correlation Functional (VWN5) |
| b3_x | Becke88 GGA Exchange (B3LYP weighting) |
| b86bpbe | B86BPBE GGA Exchange-Correlation Functional |
| 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-d3 | |
| b97-d3bj | |
| b97-d3m | |
| b97-d3mbj | |
| blyp | BLYP GGA Exchange-Correlation Functional |
| blyp-d | |
| blyp-d3 | |
| blyp-d3bj | |
| blyp-d3m | |
| blyp-d3mbj | |
| bp86 | BP86 GGA Exchange-Correlation Functional |
| bp86-d | |
| bp86-d3 | |
| bp86-d3bj | |
| bp86-d3m | |
| bp86-d3mbj | |
| 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-d3bj | |
| hcth147 | HCTH147 Pure-GGA Exchange-Correlation Functional |
| hcth407 | HCTH407 Pure-GGA Exchange-Correlation Functional |
| hf | Hartree Fock as Roothan prescribed |
| hf+d | |
| hf-d3 | |
| hf-d3bj | |
| hf3c | Hartree Fock as Roothan prescribed plus 3C |
| hf_x | Hartree-Fock Exchange Functional |
| lyp_c | LYP Correlation |
| m05 | Heavily Parameterized Hybrid Meta-GGA XC Functional |
| m05-2x | Heavily Parameterized Hybrid Meta-GGA XC Functional |
| m05-2x-d3 | |
| m05-d3 | |
| p86_c | P86 Correlation (PZ81 LSDA + P86 GGA) |
| pbe | PBE GGA Exchange-Correlation Functional |
| pbe-d | |
| pbe-d3 | |
| pbe-d3bj | |
| pbe-d3m | |
| pbe-d3mbj | |
| pbe0 | PBE0 Hybrid GGA Exchange-Correlation Functional |
| pbe0-d | |
| pbe0-d3 | |
| pbe0-d3bj | |
| pbe0-d3m | |
| pbe0-d3mbj | |
| pbea_c | New Implementation of PBEC in wPBEc-sr. |
| pbeh3c | PBE-3C Hybrid GGA Exchange-Correlation Functional |
| pbesol_x | PBEsol GGA Exchange Hole (Parameter Free) |
| pbe_c | PBE Correlation |
| pbe_x | PBE GGA Exchange Hole (Parameter Free) |
| pw86pbe | PW86PBE GGA Exchange-Correlation Functional |
| pw91 | PW91 GGA Exchange-Correlation Functional |
| pw91_c | PW91 Correlation |
| pw91_x | PW91 Parameterized GGA Exchange |
| pw92a_c | New Implementation of PW92C in wPBEc-sr. |
| 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 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 |
| dldf | Dispersionless Hybrid Meta-GGA XC Functional |
| dldf+d | Dispersionless Hybrid Meta-GGA XC Functional |
| dldf+d09 | Dispersionless Hybrid Meta-GGA XC Functional |
