{
  "abstract": "We reply to the Comment by Surjuse, Deng, Asadchev, and Valeev [arXiv:2603.16989] on our article \"Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets\" [J. Chem. Phys. 152, 144105 (2020)]. We do not disagree with their work, but point out that they appear to have misinterpreted a statement in our original abstract: our suggestion to evaluate the matrix elements of the superposition of atomic potentials (SAP) using two-electron integral code was made on grounds of portability rather than as a recommendation against a dedicated one-electron implementation. Such an implementation is in fact already available in existing codes - in Dirac, for example, where a Gaussian SAP potential is formally indistinguishable from a Gaussian finite-nucleus model at the level of the nuclear attraction integral routine. We further note that both routes reduce to the same three-Gaussian overlap kernel through the Obara-Saika Laplace transform, and that SAP itself enjoys a rigorous theoretical justification through Theophilou's theorem on spherical densities and its extensions by Nagy.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2609.25160",
  "author_total": 3,
  "authors": [
    {
      "name": "Susi Lehtola"
    },
    {
      "name": "Lucas Visscher"
    },
    {
      "name": "Eberhard Engel"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/699jyss59m3y6.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2609.25160",
  "fulltext_url": null,
  "id": "699jyss59m3y6",
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  "landing_url": "https://arxiv.org/abs/2609.25160",
  "language": null,
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  "licence_label": "arXiv licence",
  "licence_source": "article",
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  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "physics.chem-ph"
    ],
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      "openalex",
      "3107|Advanced Chemical Physics Studies"
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  ],
  "openalex": "W7214113520",
  "pdf_url": "https://arxiv.org/pdf/2609.25160",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-21",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/699jyss59m3y6.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:23:39Z",
      "native_id": "2609.25160",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2609.25160"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "arxiv:physics.chem-ph",
      "subfield": "physical"
    }
  ],
  "title": "Reply to Comment on \"Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets\"",
  "title_text": "Reply to Comment on \"Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets\"",
  "type": "preprint",
  "updated_at": "2026-10-30T12:23:39Z",
  "url": "https://research.draconitic.com/paper/699jyss59m3y6",
  "venue": "arXiv",
  "versions": []
}