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cff-version: 1.2.0
title: QCElemental
message: >-
  Periodic table, physical constants, molecule parsing, and
  QCSchema implementation for quantum chemistry
type: software
authors:
  - given-names: Lori A.
    family-names: Burns
    affiliation: >-
      Center for Computational Molecular Science and
      Technology, Georgia Institute of Technology
    orcid: 'https://orcid.org/0000-0003-2852-5864'
  - given-names: Daniel G. A.
    family-names: Smith
    affiliation: The Molecular Sciences Software Institute
    orcid: 'https://orcid.org/0000-0001-8626-0900'
  - given-names: Levi N.
    family-names: Naden
    affiliation: The Molecular Sciences Software Institute
    orcid: 'https://orcid.org/0000-0002-3692-5027'
  - given-names: Matthew
    family-names: Welborn
    affiliation: The Molecular Sciences Software Institute
  - given-names: Benjamin P.
    family-names: Pritchard
    affiliation: The Molecular Sciences Software Institute
identifiers:
  - type: doi
    value: 10.1002/wcms.1491
    description: QCArchive article
  - type: doi
    value: 10.1063/5.0059356
    description: QCEngine article
repository-code: 'https://github.com/MolSSI/QCElemental/'
url: 'https://molssi.github.io/QCElemental/'
repository-artifact: 'https://anaconda.org/conda-forge/qcelemental/files'
keywords:
  - nist
  - chemistry
  - standards
  - computational-chemistry
  - quantum-chemistry
  - periodic-table
  - codata
  - physical-constant
  - schema
license: BSD-3-Clause
version: 0.51.0
date-released: '2026-08-18'
