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Feb 24, 2020 - Roff
hartree-fock
Here are 77 public repositories matching this topic...
Practical Sessions problems for the Electronic Structure course of the "Atomistic and Multiscale Computational Modelling" Master Degree. Course 2022-2023.
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Jan 5, 2023 - Python
Azobenzene-Cis-Trans-Transformation Molecular Simulation using LAMMPS with N.C State's Hyper Computing Cluster
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Feb 17, 2020 - DIGITAL Command Language
Calculates absorption spectrum PTB7 molecule using single configuration interaction
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Apr 26, 2017 - Fortran
Siam Quantum: a compact open-source quantum simulation program
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Sep 11, 2023 - C
Programs written by students in the Spring 2015 iteration of CHEM 850: Advanced Quantum Chemistry at the University of Kansas
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Jun 16, 2021 - Fortran
An example python program solving Hartree-Fock equation
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Jun 4, 2024 - Python
Hartree fock method implementation
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Apr 30, 2022 - C++
A Hartree-Fock calculation demo for quantum chemistry
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Dec 29, 2020 - Julia
Lightweight (restricted) Hartree-Fock program for calculating wavefunction values
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Jun 3, 2019 - C++
C++ Computational Chemistry software designed mainly as a learning tool.
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Aug 6, 2019 - C++
Simple Restricted Hartree Fock collaborative project
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Sep 2, 2020 - Python
The repository contains a C++ code for the quantum molecular dynamics of the hydrogen molecule. The code can be found in the folder CODE, while a discussion of the outputs and the algorithms employed can be found in the REPORT folder.
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Sep 27, 2023 - C++
A project to study Hartree-Fock technique in 1-D
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Nov 3, 2017 - C++
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Feb 7, 2020 - Python
Simple electronic structure package.
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Dec 18, 2021 - Python
Hartree Fock program for my own learning
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Nov 13, 2022 - Python
A proof of concept restricted Hartree-Fock and DFT software for quantum chemistry
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Jan 16, 2018 - MATLAB
Generation of all possible electron-electron interaction Green's function corrections, and reduction into irreducible Feynman diagrams
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Oct 10, 2022 - Python
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