Molecular Orbital PACkage

A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.

Introduction to Quantum Mechanics for Chemists

Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations

An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of resonance by expansion of the wave function from a DFT/HF calculation in terms of those of the Lewis structures.

A tool to calculate and visualise molecular orbitals using RHF and DFT, written in MATLAB.