Computational Quantum Chemistry Software Benchmark Repo (CQC SBR)

Computational Quantum Chemistry Software Benchmark Repo (CQC SBR) v1.1 This is a Zenodo entry for the first complete iteration of CQC SBR, hosted on Github at https://github.com/Paul111421/cqchem_soft_benchmark. At the time of creation (18/05/2026) and update (21/05/2026) this Repo contains 200 program routines for Dalton, NWChem, PySCF and Psi4 (50 per each suite) composed of calculations of water H2O, benzene C6H6, acetic acid CH3COOH, phosgene CCl2O and methane CH4 by HF- and DFT/B3LYP methods on basis sets STO-3G, 3-21G, 6-31G, cc-pVDZ and cc-pVTZ in this suite. For more information and possible contributions please visit out Github repository.