#

molecular-integrals

Here are 4 public repositories matching this topic...

frankwswang / Quiqbox.jl

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

julia quantum automatic-differentiation molecule computational-chemistry quantum-chemistry hartree-fock electronic-structure basis-set many-body-physics molecular-integrals

Updated Jun 8, 2025
Julia

ifilot / pyqint

An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimization

computational-chemistry quantum-chemistry hartree-fock molecular-orbital-theory molecular-integrals molecular-orbital gaussian-type-orbitals

Updated May 27, 2025
Python

dzik143 / hfr-f77

[ARCHIVE/2008] Hartree-Fock-Roothan method (F77)

public-domain quantum-chemistry quantum-chemistry-programs gto hartree-fock fortran77 lcao gaussian-orbitals molecular-integrals

Updated Oct 26, 2020
Fortran

dzik143 / hfr-cpp

[ARCHIVE/2009] Hartree-Fock-Roothan (C++)

cplusplus quantum-chemistry gto hartree-fock lcao gaussian-orbitals contracted-gto molecular-integrals

Updated Oct 26, 2020
C++

Improve this page

Add a description, image, and links to the molecular-integrals topic page so that developers can more easily learn about it.

Curate this topic

Add this topic to your repo

To associate your repository with the molecular-integrals topic, visit your repo's landing page and select "manage topics."