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The Top 20 Quantum Chemistry Hartree Fock Open Source Projects

Open source projects categorized as Quantum Chemistry Hartree Fock
Categories > Hartree Fock
Categories > Science > Quantum Chemistry
Nwchem ⭐ 442
NWChem: Open Source High-Performance Computational Chemistry
total releases 1most recent commit 3 months ago
Quick ⭐ 118
QUICK: A GPU-enabled ab intio quantum chemistry software package
most recent commit 7 months ago
Fermi.jl ⭐ 92
Fermi quantum chemistry program
most recent commit 2 years ago
Mcmurchie Davidson ⭐ 54
do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
most recent commit a year ago
Dqc ⭐ 52
Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)
dependent packages 1total releases 1most recent commit 2 years agopypi dqc} Downloads
Grasp ⭐ 45
General Relativistic Atomic Structure Package
most recent commit 4 months ago
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
most recent commit 9 months ago
Slowquant ⭐ 39
most recent commit 3 months ago
Quiqbox.jl ⭐ 30
Exploring the computational power of fermionic quantum systems. Ab initio computation and basis set optimization for electronic structure problems.
most recent commit 4 months ago
Hfcxx ⭐ 25
Hartree-Fock C++ code
most recent commit a year ago
Quack ⭐ 20
QuAcK: a software for emerging quantum electronic structure methods
most recent commit 3 months ago
Cppe ⭐ 18
C++ and Python library for Polarizable Embedding
dependent packages 1total releases 3most recent commit 7 months agopypi cppe} Downloads
Pyqint ⭐ 16
Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations
most recent commit 3 months ago
Introqm ⭐ 16
Introduction to Quantum Mechanics for Chemists
most recent commit 3 months ago
Haskell Abinitio ⭐ 14
contains a package in Haskell to calculate the electronic structure properties of molecules using the Hartree-Fock method
most recent commit 7 years ago
Quante.jl ⭐ 14
Quantum-chemistry methods in Julia. Based on Rick Muller's PyQuante2
most recent commit 3 years ago
X2dhf ⭐ 9
Two-Dimensional Finite Difference Hartree-Fock Program
most recent commit a year ago
Hartree Fock ⭐ 7
Solution of Hartree-Fock equations within Pople's STO-3G basis set
most recent commit 5 years ago
Orbitalperturbation ⭐ 6
Utility for the perturbation of molecular orbitals delivered by standard quantum chemical packages
most recent commit 7 years ago
Molsturm ⭐ 5
A modular electronic structure theory code
most recent commit 6 years ago
The 2 Most Depended On Quantum Chemistry Hartree Fock Open Source Projects
Cppe ⭐ 18
C++ and Python library for Polarizable Embedding
dependent packages 1total releases 3latest release October 29, 2020most recent commit 7 months agopypi cppe} Downloads
Dqc ⭐ 52
Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)
dependent packages 1total releases 1latest release May 30, 2021most recent commit 2 years agopypi dqc} Downloads
The 3 Latest Releases In Quantum Chemistry Hartree Fock Open Source Projects
Nwchem ⭐ 442
NWChem: Open Source High-Performance Computational Chemistry
total releases 1latest release August 31, 2022most recent commit 3 months ago
Dqc ⭐ 52
Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)
dependent packages 1total releases 1latest release May 30, 2021most recent commit 2 years agopypi dqc} Downloads
Cppe ⭐ 18
C++ and Python library for Polarizable Embedding
dependent packages 1total releases 3latest release October 29, 2020most recent commit 7 months agopypi cppe} Downloads
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