Computational-Chemistry.com

This is a database of each calculation method (HF, Møller-Plesset method, DFT functional etc.).

DFT (density functional method)

— Database of functional used in DFT calculation. We also give a detailed explanation of each functional.

Gaussian theory, G1, G2, G3, G4 _ Evaluation method of functional

— Calculation method based on non empirical molecular orbital method.

Møller-Plesset method

Semi-empirical approach

HF method

Coupled Cluster