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pyqint

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

pytessel

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

maoc-support-functions

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

jupyterlab-cube

A cube file renderer for the JupyterLab.

pymodia

Python package for visualizing molecular orbital diagrams