Configuration Interaction Program written in pure Rust.

[ARCHIVE/2008] Hartree-Fock-Roothan method (F77)

Tools to render quantum mechanical datasets using blender

Obtaining molecular partial charges using direct minimization

A user-friendly quantum chemistry program for diatomics.

A simple batch submission script to submit jobs to AutoDock Vina on Linux and MacOS developed by Bhavesh Ashok.

An implementation of Quantum Monte Carlo in Python

Regrettably, I had to write myself a vasp file parser

Upstream coupled cluster code

A tool to select a subset of most representative conformers from a large conformational ensemble.

Variational Quantum Monte Carlo for a molecule, using Fokker-Planck/Langevin approach

VASP Syntax for the VIM editor

QuAcK: a software for emerging quantum electronic structure methods

AI-enhanced computational chemistry

A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaussian orbitals

Set of quantum chemistry programs and libraries

The Merced Quantum Chemistry Package

Python library for reading, writing, and converting computational chemistry file formats and generating input files.