{
  "abstract": "We present vibe‐qc, a general‐purpose open‐source electronic‐structure code for molecules and solids, developed almost entirely with agentic AI under expert human direction. The code is released under the Mozilla Public License 2.0 (MPLv2). The implementation comprises a C++17 numerical core and Python calculation drivers. Molecular methods include Hartree–Fock, Kohn–Sham DFT, Møller–Plesset theory and double hybrids, coupled cluster, active‐space methods, and excited states. Dispersion corrections, continuum solvation, and effective core potentials are also available. Periodic calculations use Gaussian‐basis HF and DFT with Brillouin‐zone sampling. Molecular and periodic method coverage differs; the feature matrices specify analytic and numerical derivatives and distinguish validated and experimental implementations. The validation set is a key contribution of this work. It combines independent program comparisons, published benchmarks, and internal consistency tests. Molecular mean‐field energies agree at the nanohartree scale, and conventional CCSD(T) energies agree within 3.3×10−7Eh for the tested systems. Local‐correlation and periodic limitations are reported with the comparisons. Numerical results, calculation metadata, and analysis scripts are supplied as machine‐readable Supporting Information. The independently maintained vibe‐view viewer, vibe‐queue scheduler, and qvf toolkit support visualization and job management; trexio provides wavefunction interchange.",
  "abstract_shown": true,
  "affiliations": [
    "Mulliken Center for Theoretical Chemistry University of Bonn Bonn Germany"
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 1,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Michael F. Peintinger",
      "orcid": "0000-0002-9425-5981"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/71zt8swew3crb.bib",
  "cited_by": 0,
  "doi": "10.1002/jcc.70525",
  "fulltext_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC13712201/",
  "id": "71zt8swew3crb",
  "issns": [
    "0192-8651",
    "1096-987X"
  ],
  "landing_url": "https://doi.org/10.1002/jcc.70525",
  "language": "en",
  "licence": "CC-BY-4.0",
  "licence_label": "CC BY 4.0",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "heading",
      "Research Article"
    ],
    [
      "openalex",
      "3107|Advanced Chemical Physics Studies"
    ]
  ],
  "openalex": "W7203676130",
  "pdf_url": "https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/jcc.70525",
  "pmcid": "PMC13712201",
  "pmid": "42944553",
  "published": "2026-10-27",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/71zt8swew3crb.ris",
  "sources": [
    {
      "first_seen": "2026-10-31T12:22:50Z",
      "native_id": "PMC13712201",
      "source": "pmc",
      "url": "https://doi.org/10.1002/jcc.70525"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "openalex:3107|Advanced Chemical Physics Studies",
      "subfield": "amo"
    }
  ],
  "title": "vibe‐qc: An Open‐Source, General‐Purpose Electronic‐Structure Code for Molecules and Solids Developed With Generative AI",
  "title_text": "vibe‐qc: An Open‐Source, General‐Purpose Electronic‐Structure Code for Molecules and Solids Developed With Generative AI",
  "type": "peer-reviewed",
  "updated_at": "2026-10-31T12:22:50Z",
  "url": "https://research.draconitic.com/paper/71zt8swew3crb",
  "venue": "Journal of Computational Chemistry",
  "versions": [
    {
      "doi": "10.26434/chemrxiv.15007558/v2",
      "pid": "aqhbrcj63nz61",
      "relation": "preprint",
      "title": "VIBE-QC: an open-source, general-purpose electronic-structure code for molecules and solids developed with generative AI",
      "venue": "ChemRxiv"
    }
  ]
}