{
  "abstract": "Semiclassical dynamics is able to add nuclear quantum effects to classical trajectories, in an approximate yet effective manner. However, moving from classical to semiclassical dynamics requires the careful consideration and implementation of many tools, especially in the case of ab initio semiclassical dynamics. In this paper, we present Project ⟨χ|χ⟩, a set of tools designed to extend the capability of the recently released Dragonball beyond quasi-classical trajectories. First, we improve Dragonball accessibility by providing a set of PySCF scripts to substitute ab initio software. Second, we expand Dragonball infrastructure by adding Adiabatic Switching and Hessian Database to make it semiclassical-ready, and CandyBeam to safely store the data. Finally, we showcase these tools by computing the semiclassical spectra of H2, H2O, CO2 and H2 ·C60 using Frieza, a code to compute Gaussian Wavepacket autocorrelation spectra, fully compatible with Dragonball.",
  "abstract_shown": true,
  "affiliations": [
    "Department of Chemistry and Biochemistry",
    "University of South Carolina",
    "Department of Chemistry, Materials, and Chemical Engineering “Giulio Natta",
    "Politecnico di Milano"
  ],
  "article_type": null,
  "arxiv": null,
  "author_total": 4,
  "authors": [
    {
      "affs": [
        0,
        1
      ],
      "name": "Giacomo Botti",
      "orcid": "0000-0003-3759-9072"
    },
    {
      "affs": [
        2,
        3
      ],
      "name": "Antonino Famulari"
    },
    {
      "affs": [
        0,
        1
      ],
      "name": "Sophya Garashchuk"
    },
    {
      "affs": [
        2,
        3
      ],
      "name": "Giacomo Mandelli"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/9dg6mqg1ks6x9.bib",
  "cited_by": 0,
  "doi": "10.26434/chemrxiv.15009730/v1",
  "fulltext_url": null,
  "id": "9dg6mqg1ks6x9",
  "issns": [],
  "landing_url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009730/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|Spectroscopy and Quantum Chemical Studies"
    ]
  ],
  "openalex": "W7215111350",
  "pdf_url": "https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15009730/v1",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-01",
  "publisher": "American Chemical Society (ACS)",
  "ris": "https://research.draconitic.com/paper/9dg6mqg1ks6x9.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:17:21Z",
      "native_id": "10.26434/chemrxiv.15009730",
      "source": "chemrxiv",
      "url": "https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009730/v1"
    }
  ],
  "subjects": [
    {
      "field": "physics",
      "origin": "openalex:3107|Spectroscopy and Quantum Chemical Studies",
      "subfield": "amo"
    }
  ],
  "title": "Project ⟨χ|χ⟩: Extending Dragonball towards Quantum Vibrational Spectroscopy",
  "title_text": "Project ⟨χ|χ⟩: Extending Dragonball towards Quantum Vibrational Spectroscopy",
  "type": "preprint",
  "updated_at": "2026-10-30T12:17:21Z",
  "url": "https://research.draconitic.com/paper/9dg6mqg1ks6x9",
  "venue": "ChemRxiv",
  "versions": []
}