{
  "abstract": "Time-dependent density functional theory plus one double (TDDFT-1D) improves on conventional TDDFT by including one specially chosen doubly excited electronic configuration. In this study, we evaluate the ability of that method to describe the ground-and excited-state potential energy surfaces (PESs) of selected model compounds relevant to photochemistry. We find that its accuracy is highly dependent on the given test case. For some systems with relatively little multiconfigurational character, the calculated PESs coincide very closely with benchmark data derived from high-level wavefunction-based calculations. In the most favorable cases–methylene and azomethane–and with specific choices of adjustable simulation parameters, TDDFT-1D PESs follow the benchmark data to around 0.2 eV. For some others, the calculated PESs are distorted to a varying degree. In order to pave the way for future studies employing TDDFT-1D, we identify some specific situations where it may potentially fail, and which should be therefore avoided.",
  "abstract_shown": true,
  "affiliations": [
    "Institute of Physical Chemistry, Polish Academy of Sciences, Ul. Marcina Kasprzaka 44/52, Warszawa, Poland, 01-224",
    "Division of Theoretical Chemistry, Department of Physics, Chemistry and Biology (IFM",
    "Linköping University"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 2,
  "authors": [
    {
      "affs": [
        0
      ],
      "name": "Michał Andrzej Kochman"
    },
    {
      "affs": [
        1,
        2
      ],
      "name": "Bo Durbeej"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/2kqb8rpz6k5dq.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15010805/v1",
  "fulltext_url": null,
  "id": "2kqb8rpz6k5dq",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010805/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": "W7223176021",
  "pdf_url": null,
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-21",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/2kqb8rpz6k5dq.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:24Z",
      "native_id": "10.26434/chemrxiv.15010805",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010805/v1"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "openalex:3107|Advanced Chemical Physics Studies",
      "subfield": "amo"
    }
  ],
  "title": "Benchmarking Time-Dependent Density Functional Theory Plus One Double (TDDFT-1D) for Potential Energy Surfaces",
  "title_text": "Benchmarking Time-Dependent Density Functional Theory Plus One Double (TDDFT-1D) for Potential Energy Surfaces",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:24Z",
  "url": "https://research.draconitic.com/paper/2kqb8rpz6k5dq",
  "venue": "ChemRxiv",
  "versions": []
}