/SimpleSCF

Simple Self-Consistent Field (SCF) or Hartree-Fock (HF) calculation, also with CASCI and MP2 (Møller–Plesset).

Primary LanguageJupyter NotebookDo What The F*ck You Want To Public LicenseWTFPL

Binder

Simple SCF calulation of the benzene molecule (integrals already given), following Mordern Quantum Chemistry by Attila Szabo and Neil S. Ostlund.

Also includes simple CASCI (FullCI) calculation with (6o, 6e) active space and simple MP2 calculation.

Requirementes are Python >= 3.6, NumPy and SciPy.