{
  "abstract": "ORCA provides an ab initio molecular dynamics (AIMD) module, but quasi-classical trajectory (QCT) simulations require external preparation of initial coordinates and velocities. We present DolphinQCT, a lightweight, open-source Python tool that samples initial conditions from ORCA frequency calculations and exports them as molecular dynamics restart files. The workflow combines Boltzmann sampling of vibrational energy levels, random-phase normal-mode sampling, and screening based on deviations between electronic and harmonic potential energies. Applications to two post-transition-state bifurcation reactions—deuterated methoxy radical isomerization with density functional theory and nitrene insertion with g-xTB—yield product ratios of 64:68 and 7.9:1, respectively, consistent with the previously reported ratios of 1:1 and 8.3:1.",
  "abstract_shown": true,
  "affiliations": [
    "School of Chemistry and Life Resources",
    "Renmin University of China",
    "Beijing Sidereus Intelligent Computing Technology Co.,Ltd"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 2,
  "authors": [
    {
      "affs": [
        0,
        1
      ],
      "name": "Yusheng Shi"
    },
    {
      "affs": [
        2
      ],
      "name": "Tianbo Tse"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/8wc2yhxqe4v7e.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15010322/v1",
  "fulltext_url": null,
  "id": "8wc2yhxqe4v7e",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010322/v1",
  "language": null,
  "licence": "CC-BY-NC-ND",
  "licence_label": "CC BY-NC-ND",
  "licence_source": "journal",
  "licence_url": "https://creativecommons.org/licenses/by-nc-nd/4.0/",
  "metadata_licence": null,
  "native_subjects": [
    [
      "openalex",
      "3107|Advanced Chemical Physics Studies"
    ]
  ],
  "openalex": "W7221710593",
  "pdf_url": "https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15010322/v1",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-12",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/8wc2yhxqe4v7e.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:24Z",
      "native_id": "10.26434/chemrxiv.15010322",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010322/v2"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "openalex:3107|Advanced Chemical Physics Studies",
      "subfield": "amo"
    }
  ],
  "title": "DolphinQCT: The Light-Weighted, Python Based Quasi-Classical Trajectory Setup Tool for ORCA",
  "title_text": "DolphinQCT: The Light-Weighted, Python Based Quasi-Classical Trajectory Setup Tool for ORCA",
  "type": "preprint",
  "updated_at": "2026-11-05T00:20:35Z",
  "url": "https://research.draconitic.com/paper/8wc2yhxqe4v7e",
  "venue": "ChemRxiv",
  "versions": []
}