NWChem: Open Source High-Performance Computational Chemistry

• UpdatedMar 22, 2025
• Fortran

QUICK: A GPU-enabled ab intio quantum chemistry software package

• UpdatedMar 20, 2025
• C

Fermi quantum chemistry program

• UpdatedJan 7, 2025
• Julia

Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)

• UpdatedMar 13, 2022
• Python

do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals

• UpdatedJun 8, 2024
• Python

General Relativistic Atomic Structure Package

• UpdatedJan 24, 2025
• Fortran

Some python workbooks with various topics from Computational Physics

• UpdatedMar 7, 2023
• Jupyter Notebook

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

• UpdatedJul 26, 2024
• C++

• UpdatedMar 25, 2025
• Python

A lightweight ab initio molecular dynamics simulation program

• UpdatedApr 5, 2024
• C

Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters

• UpdatedMar 20, 2025
• Fortran

Introduction to Quantum Mechanics for Chemists

• UpdatedMar 26, 2025
• HTML

Solution of Hartree-Fock equations within Pople's STO-3G basis set

• UpdatedApr 7, 2019
• Fortran

🎉 Simple restricted Hartree-Fock code in Python

• UpdatedDec 3, 2018
• Python

Exploring the computational power of fermionic quantum systems. Ab initio computation and basis set optimization for electronic structure problems.

• UpdatedFeb 12, 2025
• Julia

Hartree-Fock C++ code

• UpdatedAug 10, 2024
• C++

Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations

• UpdatedMar 18, 2025
• Python

Restricted Hartree Fock in rust

• UpdatedApr 18, 2024
• Rust

Hartree Fock solver

• UpdatedApr 1, 2018
• Jupyter Notebook

QuAcK: a software for emerging quantum electronic structure methods

• UpdatedMar 26, 2025
• Fortran