From: Mathematical and computational modeling in biology at multiple scales
Name | Type | Reference |
---|---|---|
Hartree–Fock (HF) | ab initio method | [209] |
Møller–Plesset (MP2) | ab initio method | [209] |
Coupled-cluster (CC) | ab initio method | [209] |
CCSD(T) | ab initio method | [209] |
CCSD(T)/CBS | ab initio method | [220] |
MNDO | Semi-empirical method | |
AM1 | Semi-empirical method | |
PM3 | Semi-empirical method | |
PM6 | Semi-empirical method | |
OMx | Semi-empirical method | |
B3LYP | DFT functional | [214] |
PBE | DFT functional | [214] |
TPSS | DFT functional | [214] |
DFT-D2 | DFT method | |
DFT-D3 | DFT method | |
Effective fragment potential (EFP) | Fragmentation method | |
Fragment molecular orbital (FMO) | Fragmentation method | [244] |
Elongation (ELG) | Fragmentation method | [245] |
Divide and conquer (DC) | Fragmentation method | [246] |