| 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 |
