{
  "abstract": "This study presents the relativistic prolapse-free Gaussian basis sets of double- and triple-ζ quality (RPF-2Z and RPF-3Z, respectively) developed for f-block elements. Thus, RPF-2Z and RPF-3Z are achieved after the augmentation of small- and medium-size sets of primitive functions previously generated, respectively, by correlation/polarization (C/P) functions obtained by relying on the power of a polynomial version of the Generator-Coordinate Dirac-Fock method aiming a description of the valence space. These C/P functions are selected based on the results of multi-reference configuration interaction calculations and also considering consistency arguments when compared to the already proposed RPF-4Z set for the same elements. Versions of these new sets containing extra diffuse functions (aug-RPF-2Z and aug-RPF-3Z) are promptly defined as well. Calculations of fundamental molecular properties show that these new basis sets constitute reliable alternatives to well-known sets of similar quality. Finally, due to the absence of variational prolapse, the new sets must show advantages in investigations of properties that are more strongly affected by the distribution of the innermost electrons.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Chemistry and Molecular Physics, São Carlos Institute of Chemistry, University of São Paulo, São Carlos, São Paulo13566-590, Brazil."
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 4,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Anne Kéllen de Nazaré Dos Reis Dias",
      "orcid": "0009-0005-2250-4925"
    },
    {
      "affs": [
        0
      ],
      "name": "Julielson Dos Santos Sousa",
      "orcid": "0000-0002-6623-1237"
    },
    {
      "affs": [
        0
      ],
      "name": "Eriosvaldo Florentino Gusmão"
    },
    {
      "affs": [
        0
      ],
      "name": "Roberto Luiz Andrade Haiduke",
      "orcid": "0000-0002-8673-7761"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/07jk98zb2kxyt.bib",
  "cited_by": 0,
  "doi": "10.1021/acs.jctc.6c00601",
  "fulltext_url": "https://europepmc.org/articles/PMC13602891",
  "id": "07jk98zb2kxyt",
  "issns": [
    "1549-9618",
    "1549-9626"
  ],
  "landing_url": "https://europepmc.org/article/MED/42917471",
  "language": "eng",
  "licence": "CC-BY",
  "licence_label": "CC BY",
  "licence_source": "article",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "3107|Advanced Chemical Physics Studies"
    ]
  ],
  "openalex": "W7211941520",
  "pdf_url": "https://europepmc.org/articles/PMC13602891?pdf=render",
  "pmcid": "PMC13602891",
  "pmid": "42917471",
  "published": "2026-09-01",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/07jk98zb2kxyt.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:21:02Z",
      "native_id": "MED:42917471",
      "source": "europepmc",
      "url": "https://europepmc.org/article/MED/42917471"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "openalex:3107|Advanced Chemical Physics Studies",
      "subfield": "amo"
    }
  ],
  "title": "Relativistic Prolapse-Free Gaussian Basis Sets of Double- and Triple-ζ Quality for f-Block Elements: (aug-)RPF-2Z and (aug-)RPF-3Z.",
  "title_text": "Relativistic Prolapse-Free Gaussian Basis Sets of Double- and Triple-ζ Quality for f-Block Elements: (aug-)RPF-2Z and (aug-)RPF-3Z.",
  "type": "peer-reviewed",
  "updated_at": "2026-10-30T12:21:02Z",
  "url": "https://research.draconitic.com/paper/07jk98zb2kxyt",
  "venue": "Journal of chemical theory and computation",
  "versions": []
}