molecular-orbital-theory
An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimization
A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
Python package for visualizing molecular orbital diagrams
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.
