{
  "abstract": "An overview is given about our efforts to speed up high-level computations of molec- ular energies and properties using Cholesky decomposition (CD). We describe the cor- responding developments in the CFOUR quantum-chemical package with a focus on (a) the use of CD in complete-active space self-consistent-field (CASSCF) and coupled- cluster (CC) computations, (b) the implementation of analytic CC gradients using CD, (c) the efficient calculation of magnetic properties (NMR shieldings and magnetizabili- ties) using CD when carried out with explicit magnetic-field dependent basis functions, i.e., the so-called gauge-including atomic orbitals (GIAOs), (d) the efficient computa- tion of CASSCF response properties using CD, (e) the use of CD in relativistic two- and four-component computations, as well as (f) computations for molecules in finite magnetic fields using GIAOs together with CD. An outlook on future developments concerning the CFOUR package is given.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2609.00306",
  "author_total": 13,
  "authors": [
    {
      "name": "Jürgen Gauss"
    },
    {
      "name": "Simon Blaschke"
    },
    {
      "name": "Sophia Burger"
    },
    {
      "name": "Davide Cianchino"
    },
    {
      "name": "Marios-Petros Kitsaras"
    },
    {
      "name": "Luca Melega"
    },
    {
      "name": "Tommaso Nottoli"
    },
    {
      "name": "Jeremias Oswald"
    },
    {
      "name": "Tereza Uhlířová"
    },
    {
      "name": "Chaoqun Zhang"
    },
    {
      "name": "Lan Cheng"
    },
    {
      "name": "Stella Stopkowicz"
    },
    {
      "name": "Filippo Lipparini"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/fq571pt7rvc14.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2609.00306",
  "fulltext_url": null,
  "id": "fq571pt7rvc14",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2609.00306",
  "language": null,
  "licence": "CC-BY-SA-4.0",
  "licence_label": "CC BY-SA 4.0",
  "licence_source": "article",
  "licence_url": "http://creativecommons.org/licenses/by-sa/4.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "physics.chem-ph"
    ],
    [
      "openalex",
      "3107|Advanced Chemical Physics Studies"
    ]
  ],
  "openalex": "W7206161590",
  "pdf_url": "https://arxiv.org/pdf/2609.00306",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-01",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/fq571pt7rvc14.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:18:00Z",
      "native_id": "2609.00306",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2609.00306"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "arxiv:physics.chem-ph",
      "subfield": "physical"
    }
  ],
  "title": "Use of Cholesky decomposition in the CFOUR program package",
  "title_text": "Use of Cholesky decomposition in the CFOUR program package",
  "type": "preprint",
  "updated_at": "2026-10-30T12:18:00Z",
  "url": "https://research.draconitic.com/paper/fq571pt7rvc14",
  "venue": "arXiv",
  "versions": []
}