{
  "abstract": "StudDFT is a quantum chemistry program for Hartree--Fock (HF), density functional theory (DFT), and second-order Møller--Plesset (MP2) calculations of small and medium-sized molecules. It is intended primarily for teaching and student research, but its accuracy suffices for routine research calculations. Version 1.30.2 implements the RHF/UHF, RKS/UKS, and RMP2/UMP2/PUMP2 schemes in Gaussian basis sets, including effective core potentials (ECP); LDA, GGA (BLYP, BP86, BPW91, PBE), meta-GGA (r$^2$SCAN), global hybrid (B3LYP, PBE0) and range-separated hybrid ($ω$B97, $ω$B97X, $ω$B97X-D) functionals; analytical gradients and Hessians; geometry optimization, transition-state and reaction-path (IRC) searches, potential energy surface scans, harmonic frequencies and IR intensities, thermochemistry, counterpoise corrections, D3(BJ) dispersion, polarizable continuum solvation, density fitting (RI-J/RI-JK), linear-response TDDFT, and fractional-occupation smearing. The program has been verified against ORCA and PySCF on 50 molecules (30 for optimizations): the mean absolute deviations of the single-point energies do not exceed 7 $μ$Ha for HF, MP2, and the LDA, GGA, and global hybrid functionals except PBE and PBE0, whose systematic shifts of several tens of $μ$Ha are traced mainly to the value of $μ$ in the PBE exchange; those of the optimized interatomic distances and harmonic frequencies do not exceed 1.2$\\times$10$^{-4}$ Å and 1.2 cm$^{-1}$. Corrections made since the first public version (0.82), mainly affecting vibrational frequencies, are documented with their effect on the verification results. Unlike large multi-language packages, StudDFT is a monolithic Fortran code with OpenMP parallelization, which simplifies its use in courses. Binaries for Windows and Linux, the documentation, and all test inputs and outputs are freely available.",
  "abstract_shown": true,
  "affiliations": [],
  "article_type": null,
  "arxiv": "2610.37483",
  "author_total": 1,
  "authors": [
    {
      "name": "Stanislav K. Ignatov"
    }
  ],
  "bibtex": "https://research.draconitic.com/paper/f7gbmns7t19zb.bib",
  "cited_by": 0,
  "doi": "10.48550/arxiv.2610.37483",
  "fulltext_url": null,
  "id": "f7gbmns7t19zb",
  "issns": [],
  "landing_url": "https://arxiv.org/abs/2610.37483",
  "language": null,
  "licence": "LicenseRef-arXiv-nonexclusive-1.0",
  "licence_label": "arXiv licence",
  "licence_source": "article",
  "licence_url": "http://arxiv.org/licenses/nonexclusive-distrib/1.0/",
  "metadata_licence": "CC0-1.0",
  "native_subjects": [
    [
      "arxiv",
      "physics.chem-ph"
    ],
    [
      "openalex",
      "3107|Advanced Chemical Physics Studies"
    ]
  ],
  "openalex": "W7224076517",
  "pdf_url": "https://arxiv.org/pdf/2610.37483",
  "pmcid": null,
  "pmid": null,
  "published": "2026-10-27",
  "publisher": null,
  "ris": "https://research.draconitic.com/paper/f7gbmns7t19zb.ris",
  "sources": [
    {
      "first_seen": "2026-10-30T12:35:50Z",
      "native_id": "2610.37483",
      "source": "arxiv",
      "url": "https://arxiv.org/abs/2610.37483"
    }
  ],
  "subjects": [
    {
      "field": "chemistry",
      "origin": "arxiv:physics.chem-ph",
      "subfield": "physical"
    }
  ],
  "title": "StudDFT: A quantum chemistry program for educational and research purposes",
  "title_text": "StudDFT: A quantum chemistry program for educational and research purposes",
  "type": "preprint",
  "updated_at": "2026-10-30T12:35:50Z",
  "url": "https://research.draconitic.com/paper/f7gbmns7t19zb",
  "venue": "arXiv",
  "versions": []
}