NWChem: Open Source High-Performance Computational Chemistry
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Updated
Mar 28, 2023 - Fortran
NWChem: Open Source High-Performance Computational Chemistry
Fermi quantum chemistry program
QUICK: A GPU-enabled ab intio quantum chemistry software package
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
General Relativistic Atomic Structure Package
A program implementing the Hartree–Fock (also post-HF)/self-consistent field method (also DIIS) with Gaussian orbitals
Some python workbooks with various topics from Computational Physics
Solution of Hartree-Fock equations within Pople's STO-3G basis set
Exploring the computational power of fermionic quantum systems. Ab initio computation and basis set optimization for electronic structure problems.
Hartree Fock solver
A lightweight ab initio molecular dynamics simulation program
Quantum-chemistry methods in Julia. Based on Rick Muller's PyQuante2
A modular electronic structure theory code
C++ and Python library for Polarizable Embedding
contains a package in Haskell to calculate the electronic structure properties of molecules using the Hartree-Fock method
Learning how to code a package for solving simple Hartree-Fock electronic structure calculations.
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