quantum-chemistry-programs

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

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

QuAcK: a software for emerging quantum electronic structure methods

QUESTDB: A Database of Highly-Accurate Excitation Energies

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

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

VASP Syntax for the VIM editor

GradTDDFT is a JAX toolkit for differentiable Kohn-Sham DFT, TDA/full-TDDFT, and Neural XC training.

Upstream coupled cluster code

The Merced Quantum Chemistry Package

Tools to render quantum mechanical datasets using blender

An implementation of Quantum Monte Carlo in Python

A streamlined quantum chemistry program for atoms and diatomics.

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.

Deep learning platform that predicts material properties and designs novel materials for electronics, energy storage, and manufacturing applications.

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

Configuration Interaction Program written in pure Rust.