Table 3.

List of QM methods and functionals

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	[210–212]
AM1	Semi-empirical method	[210–212]
PM3	Semi-empirical method	[210–212]
PM6	Semi-empirical method	[210–212]
OMx	Semi-empirical method	[210–212]
B3LYP	DFT functional	[214]
PBE	DFT functional	[214]
TPSS	DFT functional	[214]
DFT-D2	DFT method	[215, 218]
DFT-D3	DFT method	[215, 218]
Effective fragment potential (EFP)	Fragmentation method	[241–243]
Fragment molecular orbital (FMO)	Fragmentation method	[244]
Elongation (ELG)	Fragmentation method	[245]
Divide and conquer (DC)	Fragmentation method	[246]