Softwares and Methods

Softwares Used:

GAUSSIAN Amsterdam Density Functional (ADF) ORCA DALTON

GAMESS MOLPRO POLYRATE MCSI

MSTor MC‑TINKERATE GRRM MULTILEVEL

MLGAUSS MOPAC DFTB NWChem

QChem MESMER KinBot MRCC SPARTAN

Methods Implemented:

Density Functional Theory including time dependent (TDDFT) and range-separated (RSH-DFT) cases

Møller-Plesset perturbation theory

Configuration Interaction

Coupled cluster theory

Complete Active Space Self-Consistent Field theory

Semi-empirical methods