Computational Quantum Chemistry Software Benchmark Repo (CQC SBR) Dalton files
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Computational Quantum Chemistry Software Benchmark Repo (CQC SBR) - Dalton Files
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) this Repo contains 50 program routines for Dalton, 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 other software suites such as NWChem, PySCF and Psi4 please visit out Github repository - links to other Zenodo repositories are listed there.
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Zenodo
创建时间：
2026-05-18
