NWChem: Open Source High-Performance Computational Chemistry
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Updated
May 1, 2024 - Fortran
NWChem: Open Source High-Performance Computational Chemistry
QUICK: A GPU-enabled ab intio quantum chemistry software package
General Relativistic Atomic Structure Package
Fermi quantum chemistry program
Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters
do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
Solution of Hartree-Fock equations within Pople's STO-3G basis set
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
🎉 Simple restricted Hartree-Fock code in Python
Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)
Two-Dimensional Finite Difference Hartree-Fock Program
Some python workbooks with various topics from Computational Physics
A lightweight ab initio molecular dynamics simulation program
QuAcK: a software for emerging quantum electronic structure methods
Hartree Fock method for Helium Lithium Beryllium using STO (Slator Type Orbital)
Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations
Quantum-chemistry methods in Julia. Based on Rick Muller's PyQuante2
Learning how to code a package for solving simple Hartree-Fock electronic structure calculations.
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