{
  "abstract": "Earlier cube-based workflows generated electric-and magnetic-dipole transition-moment maps from molecular-orbital cubes exported with Gaussian cubegen from formatted-checkpoint data. ChiroptMap instead evaluates canonical orbitals and analytical derivatives blockwise from Gaussian WFX or an ORCA output/JSON/WFX bridge, eliminating intermediate orbital cubes while retaining final visualization cubes and S1–S6 CPL CSV values. Across ten Gaussian S1 TDA/TD-DFT cases, the median MDTM norm discrepancy decreased from 1.214% to 0.0541%, whereas EDTM recovery was unchanged; five S1/TDA cross-engine benchmarks gave mean field differences of 1.061% (electric) and 1.774% (magnetic), and the retained footprint decreased by 99.17%. Independent coefficient-print and spatial-grid tests support IOp(9/40=4) for the tested state while requiring both sources of numerical convergence to be assessed.",
  "abstract_shown": true,
  "affiliations": [
    "Research Center for Macromolecules and Biomaterials, National Institute for Materials Science, 1-2-1 Sengen, Tsukuba, Ibaraki, Japan, 305-0047",
    "Institute for Solid State Physics, University of Tokyo, 5-1-5 Kashiwanoha, Kashiwa, Chiba, Japan, 277-8581"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 2,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Yuuya Nagata",
      "orcid": "0000-0001-5926-5845"
    },
    {
      "affs": [
        1
      ],
      "name": "Takashi Hirose"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/31wcg4ntb7ec9.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15008398/v1",
  "fulltext_url": null,
  "id": "31wcg4ntb7ec9",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008398/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": "W7211905978",
  "pdf_url": "https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15008398/v1",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-07",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/31wcg4ntb7ec9.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:17Z",
      "native_id": "10.26434/chemrxiv.15008398",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008398/v2"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "openalex:3107|Advanced Chemical Physics Studies",
      "subfield": "amo"
    }
  ],
  "title": "ChiroptMap: Orbital-Cube-Free Transition-Moment Density Maps from Gaussian and ORCA",
  "title_text": "ChiroptMap: Orbital-Cube-Free Transition-Moment Density Maps from Gaussian and ORCA",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:19Z",
  "url": "https://research.draconitic.com/paper/31wcg4ntb7ec9",
  "venue": "ChemRxiv",
  "versions": []
}