{
  "abstract": "We propose the use of an a priori localization method based on separating the molecule into fragments to generate a wavefunction suitable for post Hartree-Fock methods. A quasi-Newton approach utilizing Thouless rotation is developed to optimize the strictly localized molecular orbitals(sLMO). We discuss the properties of the sLMO-HF wavefunction and compare it to the tail deleted a posteriori localization methods that are usually done in preparation of post Hartree-Fock methods. We then discuss the effects of choosing different fragmentation patterns and basis sets.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2610.00123",
  "author_total": 2,
  "authors": [
    {
      "name": "Jeffrey Keyes"
    },
    {
      "name": "Carlos Jimenez-Hoyos"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/d3vxrrg08djdc.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2610.00123",
  "fulltext_url": null,
  "id": "d3vxrrg08djdc",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2610.00123",
  "language": null,
  "licence": "LicenseRef-arXiv-nonexclusive-1.0",
  "licence_label": "arXiv licence",
  "licence_source": "article",
  "licence_url": "http://arxiv.org/licenses/nonexclusive-distrib/1.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "physics.chem-ph"
    ],
    [
      "openalex",
      "3107|Advanced Chemical Physics Studies"
    ]
  ],
  "openalex": "W7216569847",
  "pdf_url": "https://arxiv.org/pdf/2610.00123",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-01",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/d3vxrrg08djdc.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:26:03Z",
      "native_id": "2610.00123",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2610.00123"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "arxiv:physics.chem-ph",
      "subfield": "physical"
    }
  ],
  "title": "Strictly Localized Molecular Orbitals: Non-Orthogonal Local Orbitals Built with Chemical Intuition",
  "title_text": "Strictly Localized Molecular Orbitals: Non-Orthogonal Local Orbitals Built with Chemical Intuition",
  "type": "preprint",
  "updated_at": "2026-10-30T12:26:03Z",
  "url": "https://research.draconitic.com/paper/d3vxrrg08djdc",
  "venue": "arXiv",
  "versions": []
}