{
  "abstract": "Generation of numerically converged coupled-cluster reference energies of molecular crystals remains highly non-routine. Yet, such data points are critically needed as computational methodologies strive to reach correlated wave-function accuracy in condensed-phase systems. Localized-orbital coupled-cluster approaches applied within the many-body expansion promise a scalable route to these reference results. Here, we report solutions to a technical challenge when using this methodologyat long intermolecular distances, the numerical noise due to local approximations can accumulate for some molecular crystals into a large-scale drift of the correlation energy, especially in the nonadditive three-body contributions. Within the local natural orbital (LNO) coupled-cluster method, we suggest well-balanced approaches to overcome this issue. At the benchmark level, we propose more accurate LNO-CCSD­(T) settings that remove the artifacts at long distances and attain a numerical precision of 0.2 kJ/mol (maximum error) in the lattice energy, with a practical cost that is orders of magnitude lower than that of canonical CCSD­(T). As an even more scalable solution, we propose a multi-level strategy that utilizes the established routine LNO-CCSD­(T) precision tiers (Tight, vTight) but retains the numerical stability of the benchmark level by treating long-distance three-body systems with the random-phase approximation (RPA).",
  "abstract_shown": true,
  "affiliations": [
    "Department of Chemical Physics and Optics, Faculty of Mathematics and Physics, Charles University, Ke Karlovu 3, Prague 2 CZ-12116, Czech Republic",
    "Faculty of Chemistry, University of Warsaw, Pasteura 1, Warsaw 02-093, Poland",
    "Department of Physical Chemistry and Materials Science, Faculty of Chemical Technology and Biotechnology, Budapest University of Technology and Economics, Műegyetem rkp. 3., Budapest H-1111, Hungary",
    "HUN-REN−BME Quantum Chemistry Research Group, Műegyetem rkp. 3., Budapest H-1111, Hungary",
    "MTA−BME Lendület Quantum Chemistry Research Group, Muegyetem rkp. 3., Budapest H-1111, Hungary"
  ],
  "article_type": "research article",
  "arxiv": null,
  "author_total": 4,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Khanh Ngoc Pham",
      "orcid": "0000-0003-1249-8259"
    },
    {
      "affs": [
        1
      ],
      "name": "Marcin Modrzejewski",
      "orcid": "0000-0001-9979-8355"
    },
    {
      "affs": [
        2,
        3,
        4
      ],
      "name": "Péter R. Nagy",
      "orcid": "0000-0001-6692-0879"
    },
    {
      "affs": [
        0
      ],
      "name": "Jiří Klimeš",
      "orcid": "0000-0003-4969-1343"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/e31gwvzxnh31w.bib",
  "cited_by": 0,
  "doi": "10.1021/acs.jpca.6c05975",
  "fulltext_url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC13726384/",
  "id": "e31gwvzxnh31w",
  "issns": [
    "1089-5639",
    "1520-5215"
  ],
  "landing_url": "https://doi.org/10.1021/acs.jpca.6c05975",
  "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",
      "A: New Tools and Methods in Experiment and Theory"
    ],
    [
      "heading",
      "Article"
    ],
    [
      "openalex",
      "3107|Advanced Chemical Physics Studies"
    ]
  ],
  "openalex": "W7161631982",
  "pdf_url": null,
  "pmcid": "PMC13726384",
  "pmid": "42954607",
  "published": "2026-10-14",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/e31gwvzxnh31w.ris",
  "sources": [
    {
      "first_seen": "2026-11-05T12:22:45Z",
      "native_id": "PMC13726384",
      "source": "pmc",
      "url": "https://doi.org/10.1021/acs.jpca.6c05975"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "openalex:3107|Advanced Chemical Physics Studies",
      "subfield": "amo"
    }
  ],
  "title": "Sub-kJ/mol Precision at Practical Cost for Molecular Solids through Local Coupled-Cluster Approaches",
  "title_text": "Sub-kJ/mol Precision at Practical Cost for Molecular Solids through Local Coupled-Cluster Approaches",
  "type": "peer-reviewed",
  "updated_at": "2026-11-06T12:22:22Z",
  "url": "https://research.draconitic.com/paper/e31gwvzxnh31w",
  "venue": "The Journal of Physical Chemistry. a",
  "versions": [
    {
      "doi": "10.26434/chemrxiv.15003524/v2",
      "pid": "5g2vz2gq7stv4",
      "relation": "preprint",
      "title": "Sub-kJ/mol Precision at Practical Cost for Molecular Solids through Local Coupled Cluster Approaches",
      "venue": "ChemRxiv"
    }
  ]
}