{
  "abstract": "Accurate pairwise potentials for coinage-and transition-metal atoms interacting with noble gases are required for molecular dynamics simulations of metal clusters and matrix-isolation environments, yet such potentials are rarely benchmarked with counterpoise-corrected coupledcluster theory. In this work, potential energy curves of Ag, Au, and Ni interacting with He and Ar were computed at the CCSD(T) level using the aug-cc-pVTZ and aug-cc-pVTZ-PP basis sets, with full counterpoise correction and a wavefunction-stability-verified, orbitalcontinuity-chained self-consistent-field protocol. An initial dataset computed with Gaussian 16 was found to contain a spin-multiplicity error for nickel and uncorrected electronic-state discontinuities and was discarded in favor of a complete recomputation with ORCA 6.0.1. Basis-set superposition error was found to account for 59–166% of the well depth even at the aug-cc-pVTZ(-PP) level, and a genuine avoided electronic curve crossing was identified for the Ni–Ar pair near 2.6–3.0 Å, corroborated by both an energy discontinuity and a T1-diagnostic spike. The curves were fitted to the Lennard-Jones, Morse, Buckingham, and Improved Lennard-Jones (ILJ) forms, and to a Gaussian process regression model. The Improved Lennard-Jones and Morse forms were found most reliable classically, while the Lennard-Jones form was poorly constrained for every pair. The Gaussian process regression model outperformed every classical form on every pair. Well depths were found to follow the trend Au > Ag > Ni for both gases, and Ar wells were 11–16 times deeper than He wells, consistent with the larger polarizability of argon.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": null,
  "author_total": 1,
  "authors": [
    {
      "name": "Mohsen Doust Mohammadi",
      "orcid": "0000-0003-2449-2962"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/06qzxpwn76dn0.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15008051/v1",
  "fulltext_url": null,
  "id": "06qzxpwn76dn0",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008051/v1",
  "language": null,
  "licence": "CC-BY",
  "licence_label": "CC BY",
  "licence_source": "journal",
  "licence_url": "https://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "3107|Advanced Chemical Physics Studies"
    ]
  ],
  "openalex": "W7204816775",
  "pdf_url": "https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15008051/v1",
  "pmcid": null,
  "pmid": null,
  "published": "2026-08-30",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/06qzxpwn76dn0.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:17Z",
      "native_id": "10.26434/chemrxiv.15008051",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008051/v1"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "openalex:3107|Advanced Chemical Physics Studies",
      "subfield": "amo"
    }
  ],
  "title": "Counterpoise-Corrected Ab Initio Potential Energy Curves and Analytic Pair Potentials for Ag, Au, and Ni Interacting with He and Ar: A CCSD(T) Benchmark with Machine-Learning Comparison",
  "title_text": "Counterpoise-Corrected Ab Initio Potential Energy Curves and Analytic Pair Potentials for Ag, Au, and Ni Interacting with He and Ar: A CCSD(T) Benchmark with Machine-Learning Comparison",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:17Z",
  "url": "https://research.draconitic.com/paper/06qzxpwn76dn0",
  "venue": "ChemRxiv",
  "versions": []
}