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11 search results found

NWChem: Open Source High-Performance Computational Chemistry

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

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

Hartreefock ⭐ 41

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

Slowquant ⭐ 39

Pythoncompphys ⭐ 31

Some python workbooks with various topics from Computational Physics

Quiqbox.jl ⭐ 30

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

QuAcK: a software for emerging quantum electronic structure methods

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

🎉Simple restricted Hartree-Fock code in Python

Hartree Fock ⭐ 7

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

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