hartree-fock
There are 81 repositories under hartree-fock topic.
nwchemgit/nwchem
NWChem: Open Source High-Performance Computational Chemistry
merzlab/QUICK
QUICK: A GPU-enabled ab intio quantum chemistry software package
FermiQC/Fermi.jl
Fermi quantum chemistry program
diffqc/dqc
Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)
jjgoings/McMurchie-Davidson
do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
aromanro/PythonCompphys
Some python workbooks with various topics from Computational Physics
compas/grasp
General Relativistic Atomic Structure Package
aromanro/HartreeFock
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
molgw/molgw
Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters
ipudu/SCFpy
🎉 Simple restricted Hartree-Fock code in Python
microsoft/LightAIMD
A lightweight ab initio molecular dynamics simulation program
RMeli/Hartree-Fock
Solution of Hartree-Fock equations within Pople's STO-3G basis set
frankwswang/Quiqbox.jl
Exploring the computational power of fermionic quantum systems. Ab initio computation and basis set optimization for electronic structure problems.
QC-Edu/IntroQM
Introduction to Quantum Mechanics for Chemists
ifilot/hfcxx
Hartree-Fock C++ code
iggedi-ig-ig/fock-rs
Restricted Hartree Fock in rust
certik/hfsolver
Hartree Fock solver
ifilot/pyqint
Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations
pfloos/QuAcK
QuAcK: a software for emerging quantum electronic structure methods
jarvist/Quante.jl
Quantum-chemistry methods in Julia. Based on Rick Muller's PyQuante2
maxscheurer/cppe
C++ and Python library for Polarizable Embedding
JuliaMatSci/LearnHartreeFock.jl
Learning how to code a package for solving simple Hartree-Fock electronic structure calculations.
molsturm/molsturm
A modular electronic structure theory code
felipeZ/Haskell-abinitio
contains a package in Haskell to calculate the electronic structure properties of molecules using the Hartree-Fock method
pwborthwick/harpy
Hartree-Fock Python
kyungminlee/HartreeFockBogoliubov.jl
Hartree-Fock-Bogoliubov solver for a generic interacting fermion Hamiltonian
x2dhf/x2dhf
Two-Dimensional Finite Difference Hartree-Fock Program
atomic-solvers/featom
Finite Element Solvers for Atomic Structure Calculations
ProteinDF/ProteinDF
Canonical (Kohn-Sham) molecular orbital calculation software for large molecules such as protein
pedersor/DFT_1d
A library for 1-dimensional density functional theory (DFT) calculations and analysis.
JorgeG94/HFSzaboOstlund
Hartree-Fock program as showed by Szabo and Ostlund in Modern Quantum Chemistry
pfloos/TCCM_LTTC_2022
Hartree-Fock and density-functional courses of the 2022 TCCM winter school LTTC
ReiherGroup/OrbitalPerturbation
Utility for the perturbation of molecular orbitals delivered by standard quantum chemical packages
n-yoshikawa/automatic-differentiation-SCF
Source code for Automatic Differentiation for the Direct Minimization Approach to the Hartree-Fock Method
yanzewu/pyhf
Python module of Hartree-Fock and configuration interaction with visualization