An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimization

This repository was created to provide code and data to support the article "Matrix of Orthogonalised Atomic Orbital Coefficients Representation for Radicals and Ions."

Python package for visualizing molecular orbital diagrams

A cube file renderer for the JupyterLab.

Blender add-on for visualizations of molecular systems and orbitals.