quantum-chemistry-programs topic

Python library for reading, writing, and converting computational chemistry file formats and generating input files.

theochem

A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaussian orbitals

aromanro

Set of quantum chemistry programs and libraries

LCPQ

QuAcK: a software for emerging quantum electronic structure methods

pfloos

AI-enhanced computational chemistry

dralgroup