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44 public repositories
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NWChem: Open Source High-Performance Computational Chemistry
Updated
Jan 20, 2021
Fortran
Updated
Sep 7, 2019
Python
🎉 Simple restricted Hartree-Fock code in Python
Updated
Dec 3, 2018
Python
Updated
Apr 1, 2018
Jupyter Notebook
QUICK: A GPU-enabled ab intio quantum chemistry software package
A program implementing the Hartree–Fock/self-consistent field method with Gaussian orbitals
contains a package in Haskell to calculate the electronic structure properties of molecules using the Hartree-Fock method
Updated
Jan 25, 2017
Haskell
A modular electronic structure theory code
Updated
Aug 11, 2018
Python
Solution of Hartree-Fock equations within Pople's STO-3G basis set
Updated
Apr 7, 2019
Fortran
Quantum-chemistry methods in Julia. Based on Rick Muller's PyQuante2
Updated
Jun 13, 2019
Julia
C++ and Python library for Polarizable Embedding
Hartree-Fock-Bogoliubov solver for a generic interacting fermion Hamiltonian
Updated
Jan 16, 2021
Julia
Utility for the perturbation of molecular orbitals delivered by standard quantum chemical packages
Two-Dimensional Finite Difference Hartree-Fock Program
Updated
Aug 22, 2019
Fortran
Learning how to code a package for solving simple Hartree-Fock electronic structure calculations.
Updated
Jun 12, 2020
Julia
NWChem: Open Source High-Performance Computational Chemistry
Updated
Dec 29, 2020
Fortran
A complete Hartree-Fock framework employing Gaussian basis functions written from scratch in C++.
Kohn Sham Density Functional Theory 1-dimensional solver
Updated
Jan 19, 2021
Python
Funciones para la evaluación energética y gráficas de los diferentes casos que se estudian en Química Cuántica
Updated
Jan 15, 2018
Python
Grid-based stochastic electronic structure methods
Hartree Fock method for Helium Lithium Beryllium using STO (Slator Type Orbital)
Updated
Oct 29, 2019
Jupyter Notebook
[ARCHIVE/2009] Hartree-Fock-Roothan (C++)
Electronic structure code based on gaussian basis sets. The code can perform apart from HF, DFT, RDMFT and some tastes of Optimized Effective Potential Theory.
Updated
Oct 12, 2020
Fortran
[ARCHIVE/2008] Hartree-Fock-Roothan method (F77)
Updated
Oct 26, 2020
Fortran
A proof of concept restricted Hartree-Fock and DFT software for quantum chemistry
Updated
Jan 16, 2018
MATLAB
Hartree Fock corrections to nearly free electron Bloch bands
Python module of Hartree-Fock and configuration interaction with visualization
Updated
Nov 1, 2019
Python
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It would be good to toggle on or off real vs complex arithmetic.
Right now we (for the most part) treat everything as complex-valued, because the goal at the time was to allow for real-time electronic dynamics. For most users this is just additional computational overhead, so it would be good to implement the ability to switch between real and complex, and include safeguards to force complex if