{
  "abstract": "PyCC is a Python-based quantum chemistry package that emphasizes coupled cluster and related methods. Developed over the last five years, PyCC's purpose is to provide a clear reference implementation that will serve as a validation suite for production code, a platform for rapid prototyping and testing of new methods, and an educational resource for newcomers to the field. The package covers both closed- and open-shell single-determinant references in spatial- and spin-orbital formulations for the coupled cluster hierarchy through triples-including methods such as CC3, as well as for MP2 and CI methods. PyCC provides a broad range of molecular properties such as analytic first and second energy derivatives including gradients, Hessians, polarizabilities and atomic polar tensors, as well as non-energy-derivative properties, such as velocity-gauge atomic polar tensors and diagonal Born-Oppenheimer corrections, plus dynamic linear response functions, and excitation energies. The package includes a number of unique capabilities, such as real-time CC propagation (up through CC3), atomic axial tensors for simulating vibrational circular dichroism spectra at the MP2 and CI levels, and local correlation methods including perturbation-aware correlation domains. The code is designed around a shared Wavefunction base and a method-agnostic derivative layer that enables a new method to inherit the full property set once it supplies its reduced densities and their first-order responses. PyCC is fully open source and available on GitHub under the BSD 3-clause license.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2610.04107",
  "author_total": 9,
  "authors": [
    {
      "name": "T. Daniel Crawford"
    },
    {
      "name": "Benjamin G. Peyton"
    },
    {
      "name": "Zhe Wang"
    },
    {
      "name": "Aparna Krishnan"
    },
    {
      "name": "Brendan M. Shumberger"
    },
    {
      "name": "Jose Madriaga"
    },
    {
      "name": "Joshua Atta-Kumi"
    },
    {
      "name": "Aaron De Clercq"
    },
    {
      "name": "Ritvik Prabhu"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/0gp8477hv66h1.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2610.04107",
  "fulltext_url": null,
  "id": "0gp8477hv66h1",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2610.04107",
  "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": "W7220671358",
  "pdf_url": "https://arxiv.org/pdf/2610.04107",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-02",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/0gp8477hv66h1.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:27:01Z",
      "native_id": "2610.04107",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2610.04107"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "arxiv:physics.chem-ph",
      "subfield": "physical"
    },
    {
      "field": "physics",
      "origin": "arxiv:quant-ph",
      "subfield": "quantum"
    }
  ],
  "title": "PyCC: A Reference Quantum Chemistry Python Package for Education, Validation, and Rapid Prototyping",
  "title_text": "PyCC: A Reference Quantum Chemistry Python Package for Education, Validation, and Rapid Prototyping",
  "type": "preprint",
  "updated_at": "2026-10-30T12:27:01Z",
  "url": "https://research.draconitic.com/paper/0gp8477hv66h1",
  "venue": "arXiv",
  "versions": []
}