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Hartreefock ⭐ 41

A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaussian orbitals

Hartree-Fock C++ code

C++ and Python library for Polarizable Embedding

Proteindf ⭐ 12

Canonical (Kohn-Sham) molecular orbital calculation software for large molecules such as protein

Orbitalperturbation ⭐ 6

Utility for the perturbation of molecular orbitals delivered by standard quantum chemical packages

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