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quantum-chemistry x

20 search results found

NWChem: Open Source High-Performance Computational Chemistry

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

Fermi.jl ⭐ 92

Fermi quantum chemistry program

Mcmurchie Davidson ⭐ 54

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

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

General Relativistic Atomic Structure Package

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

Quiqbox.jl ⭐ 30

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

Hartree-Fock C++ code

QuAcK: a software for emerging quantum electronic structure methods

C++ and Python library for Polarizable Embedding

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

Introduction to Quantum Mechanics for Chemists

Haskell Abinitio ⭐ 14

contains a package in Haskell to calculate the electronic structure properties of molecules using the Hartree-Fock method

Quante.jl ⭐ 14

Quantum-chemistry methods in Julia. Based on Rick Muller's PyQuante2

Two-Dimensional Finite Difference Hartree-Fock Program

Hartree Fock ⭐ 7

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

Orbitalperturbation ⭐ 6

Utility for the perturbation of molecular orbitals delivered by standard quantum chemical packages

A modular electronic structure theory code

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