{
  "abstract": "We present Smite, a Python toolkit for quasiclassical trajectory (QCT) simulations of reactive and inelastic bimolecular collisions, unimolecular dynamics, and molecular collisions with finite surface models. A central feature is the explicit control of reactant preparation: harmonic normal modes admit fixed quantum numbers, prescribed energies, thermal quantum populations, or ground-state Wigner sampling; rotation is prepared at fixed angular-momentum magnitude or from thermal distributions appropriate to diatomic and polyatomic rotors. Rotating-Morse sampling provides a coupled anharmonic treatment of diatomic vibration and rotation, while saved molecular-dynamics phase points provide an alternative source of initial conditions. The same nuclear propagators operate with on-the-fly electronic-structure calculations or user-supplied analytical and machine-learned potential energy surfaces. Additional modules provide constrained rigid-fragment dynamics, thermostat-based preparation, photoionization initial conditions with energy and recoil constraints, and fewest-switches surface hopping (FSSH) on multiple PESs with approximate curvature-derived couplings. Geometry optimization, transition-state searches, crossing-point optimization, intrinsic-reaction-coordinate following, and thermochemistry use the same energy and derivative interfaces. Analysis tools connect trajectories to product energy partitioning, stereodynamical correlations, time-resolved vibrational signatures, and independent-atom x-ray scattering.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2609.40135",
  "author_total": 5,
  "authors": [
    {
      "name": "Péter Szabó"
    },
    {
      "name": "Jenne van Veerdeghem"
    },
    {
      "name": "Jérôme Loreau"
    },
    {
      "name": "Jean-François Müller"
    },
    {
      "name": "Jeremy N. Harvey"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/53szj4enhzsya.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2609.40135",
  "fulltext_url": null,
  "id": "53szj4enhzsya",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2609.40135",
  "language": null,
  "licence": "CC-BY-4.0",
  "licence_label": "CC BY 4.0",
  "licence_source": "article",
  "licence_url": "http://creativecommons.org/licenses/by/4.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "physics.chem-ph"
    ],
    [
      "arxiv",
      "quant-ph"
    ],
    [
      "openalex",
      "3107|Advanced Chemical Physics Studies"
    ]
  ],
  "openalex": "W7215062917",
  "pdf_url": "https://arxiv.org/pdf/2609.40135",
  "pmcid": null,
  "pmid": null,
  "published": "2026-09-30",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/53szj4enhzsya.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:25:49Z",
      "native_id": "2609.40135",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2609.40135"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "arxiv:physics.chem-ph",
      "subfield": "physical"
    },
    {
      "field": "physics",
      "origin": "arxiv:quant-ph",
      "subfield": "quantum"
    }
  ],
  "title": "Smite: A quasiclassical trajectory (QCT) program for bimolecular collisions and unimolecular dynamics on ab-initio, and machine-learned potential energy surfaces",
  "title_text": "Smite: A quasiclassical trajectory (QCT) program for bimolecular collisions and unimolecular dynamics on ab-initio, and machine-learned potential energy surfaces",
  "type": "preprint",
  "updated_at": "2026-10-30T12:25:49Z",
  "url": "https://research.draconitic.com/paper/53szj4enhzsya",
  "venue": "arXiv",
  "versions": []
}