{
  "abstract": "We extend the restored-regularized Strongly Constrained and Appropriately Normed (r2SCAN) nonempirical exchange-correlation functional to the Range-Separation eXchange (RSX) scheme, RSX-r2SCAN, where the range-separation parameter (ω) is obtained by applying a first-principles constraint, thus not relying on any empirical fitting. The corresponding exchange-correlation hybrid (i.e., RSX-r2SCAN0) and double-hybrid (i.e., RSX-r2SCAN-QIDH) versions are also built following this procedure, concomitantly assessing all the models on relevant systems (e.g., increasingly larger clusters of noninteracting He atoms) and a large data set of ionization potentials (e.g., GW100). The assessment is also done using the GMTKN55 database for general main-group thermochemistry, kinetics, and noncovalent interactions, along with the WTMAD-2 error metric and a more recent one called WTMAD-4. The assessment is completed with a detailed analysis of some of the GMTKN55 subsets most affected by self-interaction errors. Finally, the models are coupled to the VV10 correlation energy functional (RSX-r2SCAN-NL, r2SCAN0-NL, and RSX-r2SCAN-QIDH-NL) for nonlocal and long-range electronic effects, to accurately address noncovalently bound systems as well.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Physical Chemistry, University of Alicante, Alicante E-03080, Spain",
    "Université Paris Cité, ITODYS, CNRS, Paris F-75006, France",
    "Institut Universitaire de France, 103 Boulevard Saint Michel, Paris F-75005, France",
    "Chimie ParisTech, PSL Research University, CNRS, Institute of Chemistry for Life and Health Sciences (i-CLeHs), UMR 8060, Paris F-75005, France"
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 5,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "P. Maiz-Pastor"
    },
    {
      "affs": [
        1,
        2
      ],
      "name": "E. Brémond",
      "orcid": "0000-0002-8646-9365"
    },
    {
      "affs": [
        0
      ],
      "name": "A. J. Pérez-Jiménez",
      "orcid": "0000-0002-1276-7255"
    },
    {
      "affs": [
        3
      ],
      "name": "C. Adamo",
      "orcid": "0000-0002-2638-2735"
    },
    {
      "affs": [
        0
      ],
      "name": "J. C. Sancho-García",
      "orcid": "0000-0003-3867-1697"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/4t7nzwfnxhnqs.bib",
  "cited_by": 0,
  "doi": "10.1021/acs.jctc.6c01471",
  "fulltext_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC13718555/",
  "id": "4t7nzwfnxhnqs",
  "issns": [
    "1549-9618",
    "1549-9626"
  ],
  "landing_url": "https://doi.org/10.1021/acs.jctc.6c01471",
  "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",
      "Article"
    ],
    [
      "heading",
      "Quantum Electronic Structure"
    ],
    [
      "openalex",
      "3107|Advanced Chemical Physics Studies"
    ]
  ],
  "openalex": "W7222226323",
  "pdf_url": null,
  "pmcid": "PMC13718555",
  "pmid": "42937662",
  "published": "2026-10-15",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/4t7nzwfnxhnqs.ris",
  "sources": [
    {
      "first_seen": "2026-11-02T12:22:33Z",
      "native_id": "PMC13718555",
      "source": "pmc",
      "url": "https://doi.org/10.1021/acs.jctc.6c01471"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "openalex:3107|Advanced Chemical Physics Studies",
      "subfield": "amo"
    }
  ],
  "title": "A New Family of Nonempirical Range-Separated Functionals: RSX‑r2SCAN, RSX‑r2SCAN0, and RSX‑r2SCAN-QIDH",
  "title_text": "A New Family of Nonempirical Range-Separated Functionals: RSX‑r2SCAN, RSX‑r2SCAN0, and RSX‑r2SCAN-QIDH",
  "type": "peer-reviewed",
  "updated_at": "2026-11-02T12:22:33Z",
  "url": "https://research.draconitic.com/paper/4t7nzwfnxhnqs",
  "venue": "Journal of Chemical Theory and Computation",
  "versions": []
}