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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 May 21, 2024
Julia

ifilot / pyqint

Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations

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

Updated Sep 22, 2024
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++

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