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greglandrum / yaehmop

Yet Another extended Hueckel Molecular Orbital Package

C 18 16 Updated Apr 8, 2024

aa668086 / android-shell-master

shell命令的演示

Java 3 Updated Oct 1, 2017

peterspackman / occ

Open Computational Chemistry in C++

C++ 11 2 Updated Aug 8, 2024

cmsi / smash

Massively parallel software for quantum chemistry calculations

Fortran 19 5 Updated May 9, 2022

ifilot / hfcxx

Hartree-Fock C++ code

C++ 28 16 Updated Aug 10, 2024

petrossou / uquantchem

A versatile and easy to use Quantum Chemistry Computational Software

Fortran 10 5 Updated Apr 28, 2021

brhr-iwao / MOPAC7SP

An improved MOPAC 7 capable of COSMO calculation to some extent

Fortran 3 2 Updated May 28, 2023

metapfhor / MOPAC

semi-empirical geometry optimization

Fortran 3 1 Updated Jun 15, 2012

metapfhor / mopac2

learning

Fortran 2 Updated Sep 5, 2012