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dftcxx

C++ based DFT program for educational purposes

dirac_orb_read

This script is used to read the Mulliken analysis orbital output in DIRAC outputs, and to provide an easier readability.

exa

The exa framework for data management, processing, and visualization

exatomic

A unified platform for theoretical and computational chemists

gaussianbasissetformatconvertor

It converts in between some existing Ab Initio quantum chemistry software package basis set formats.

hartreefock

A program implementing the Hartree–Fock/self-consistent field method with Gaussian orbitals

hfcxx

Hartree-Fock C++ code

mammoth

Molecular Ab intio Method electronic structure project

models

Models and examples built with TensorFlow

molecool

Example project for Buffalo 2020 BootCamp

molpro_read_mos

This script is used to read the MOLPRO MOs printed in MOLPRO outputs, and to provide an easier readability.

neuralnetworkdemo

Neural Network Demo

periodic-table

pyscf

Python module for quantum chemistry

texcollab

A LaTeX/Git wrapper for the "Advisor-Student/s Merge-less" model