NWChem: Open Source High-Performance Computational Chemistry
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Updated
Dec 27, 2024 - Fortran
NWChem: Open Source High-Performance Computational Chemistry
QUICK: A GPU-enabled ab intio quantum chemistry software package
Fermi quantum chemistry program
Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)
do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
Some python workbooks with various topics from Computational Physics
General Relativistic Atomic Structure Package
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
Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters
A lightweight ab initio molecular dynamics simulation program
Solution of Hartree-Fock equations within Pople's STO-3G basis set
🎉 Simple restricted Hartree-Fock code in Python
Exploring the computational power of fermionic quantum systems. Ab initio computation and basis set optimization for electronic structure problems.
Introduction to Quantum Mechanics for Chemists
Restricted Hartree Fock in rust
Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations
Hartree Fock solver
QuAcK: a software for emerging quantum electronic structure methods
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