How to cite vibe-qc¶

If you use vibe-qc in published work, please cite it. The repository ships a CITATION.cff file at the root that GitLab and citation managers (Zotero, Mendeley, the Sphinx-rendered “Cite this software” button on the repository page) parse automatically. This page expands what to cite in addition to the vibe-qc software itself, depending on which features you used.

Every run emits its own bibliography

Every run_job call writes a complete {stem}.bibtex and {stem}.references sibling file, plus a ## References block at the bottom of {stem}.out. The runtime walks the same set of papers listed here and assembles them in the right order for the specific functional / basis / dispersion / library combination your job exercised. The bundled citation database is the single source of truth.

In other words: you should not normally need to hand-cite from this page. Open the .bibtex next to your .out, drop it into your manuscript’s bibliography, and \cite{} the entries by their bibtex_key. The tables below remain as a backup for users on older vibe-qc versions and for ad-hoc citations outside run_job.

The software itself¶

Always cite this. APA-style:

Peintinger, M. F. (2026). vibe-qc: a quantum-chemistry code for molecules and solids (version 0.15.30) [Software]. Mozilla Public License 2.0. https://vibe-qc.com/

BibTeX:

@software{peintinger_vibeqc_2026,
  author  = {Peintinger, Michael F.},
  title   = {{vibe-qc}: a quantum-chemistry code for molecules and solids},
  year    = {2026},
  version = {0.15.30},
  license = {MPL-2.0},
  url     = {https://vibe-qc.com/},
}

A vibe-qc-specific peer-reviewed publication is planned once a tagged release covers a publishable scope. Until then, the software citation above is the canonical reference.

When you use the pob-TZVP basis sets¶

The pob-TZVP, pob-DZVP-rev2, and pob-TZVP-rev2 basis sets bundled with vibe-qc were developed by the project author and collaborators. The references below are rendered from the citation database, the same source run_job walks to assemble each job’s .bibtex sibling. Edit python/vibeqc/output/citations/database.toml to update them; the docs follow.

The originating paper (covers pob-TZVP):

Peintinger, Michael F., Vilela Oliveira, Daniel, and Bredow, Thomas (2013). Consistent Gaussian basis sets of triple-zeta valence with polarization quality for solid-state calculations. Journal of Computational Chemistry, 34(6), 451–459. doi:10.1002/jcc.23153

The revised (-rev2) variants extend coverage to heavier elements:

Vilela Oliveira, Daniel, Laun, Joachim, et al. (2019). BSSE-correction scheme for consistent Gaussian basis sets of double- and triple-zeta valence with polarization quality for solid-state calculations. Journal of Computational Chemistry, 40(27), 2364–2376. doi:10.1002/jcc.26013

Or, equivalently, render whichever set of papers the runtime would cite for a specific basis-set name:

Peintinger, Michael F., Vilela Oliveira, Daniel, and Bredow, Thomas (2013). Consistent Gaussian basis sets of triple-zeta valence with polarization quality for solid-state calculations. Journal of Computational Chemistry, 34(6), 451–459. doi:10.1002/jcc.23153

Vilela Oliveira, Daniel, Laun, Joachim, et al. (2019). BSSE-correction scheme for consistent Gaussian basis sets of double- and triple-zeta valence with polarization quality for solid-state calculations. Journal of Computational Chemistry, 40(27), 2364–2376. doi:10.1002/jcc.26013

When you use DFT (any functional)¶

vibe-qc evaluates exchange-correlation functionals via libxc. Please cite the libxc paper:

Lehtola, S., Steigemann, C., Oliveira, M. J. T., & Marques, M. A. L. (2018). Recent developments in libxc, A comprehensive library of functionals for density functional theory. SoftwareX, 7, 1-5. doi:10.1016/j.softx.2017.11.002

You should also cite the specific functional you used (e.g. PBE, B3LYP, ωB97X-D), see the libxc documentation for per-functional references.

When you use Gaussian integrals (any HF / DFT / MP2 calculation)¶

All Gaussian integrals are evaluated via libint. The standard libint citation is:

Valeev, E. F. Libint: A library for the evaluation of molecular integrals of many-body operators over Gaussian functions. Available at https://github.com/evaleev/libint.

When you use D3(BJ) dispersion¶

D3(BJ) corrections via the dftd3 interface require:

Grimme, S., Antony, J., Ehrlich, S., & Krieg, H. (2010). A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. J. Chem. Phys., 132, 154104. doi:10.1063/1.3382344

Grimme, S., Ehrlich, S., & Goerigk, L. (2011). Effect of the damping function in dispersion corrected density functional theory. J. Comput. Chem., 32(7), 1456-1465. doi:10.1002/jcc.21759

When you use crystal-symmetry detection¶

vibe-qc’s spacegroup detection wraps spglib:

Togo, A., & Tanaka, I. (2018). Spglib: a software library for crystal symmetry search. arXiv:1808.01590. https://arxiv.org/abs/1808.01590

Method, convergence & analysis references (emitted automatically)¶

vibe-qc routes a defining-paper citation into your .references / .bibtex whenever a job actually exercises one of the features below. You don’t need to look these up, keep what lands in the output. The table gives the headline reference; the emitted entry carries the full bibliographic record.

When your job used …	Headline reference(s)
RI-J Coulomb fitting (`density_fit=True`)	Whitten 1973; Dunlap 1979; Eichkorn 1995, 1997
RIJCOSX chain-of-spheres exchange (`cosx=True`)	Neese 2009
Analytic forces (geometry optimisation, `optimize=True`)	Pulay 1969 + Hellmann-Feynman
Harmonic frequencies / IR (`hessian=True`)	Wilson-Decius-Cross 1955
Population analysis, Mulliken/Löwdin charges, Mayer bond orders, Hirshfeld charges (best-effort)	Mulliken 1955; Löwdin 1950; Mayer 1983; Hirshfeld 1977
Second-order SCF convergence (SOSCF / TRAH thresholds)	Bacskay 1981 / Neese 2000; Helmich-Paris 2021
Linear-response TDDFT (`run_tddft_*`)	Runge-Gross 1984 + Casida 1995; Hirata-Head-Gordon 1999 (TDA)
Explicit SAD / SAP / extended-Hückel SCF guess	van Lenthe 2006; Lehtola 2019; Hoffmann 1963

The population-analysis references fire for an ordinary molecular run_job, it writes the .population.* siblings (Mulliken + Löwdin charges, Mayer bond orders) by default, so those three references are part of the standard reference set unless you pass write_population_file=False. Hirshfeld 1977 additionally joins the set when the best-effort Hirshfeld charges actually compute and reach the .out “Atomic charges” table, that column needs a Becke-Lebedev grid plus a SAD promolecule build, either of which can fail independently, so (unlike the always-on Mulliken/Löwdin/Mayer triad) it is cited only when it is computed, never on a grid/promolecule build failure.

Conceptual / methodological references¶

The Cyclic Cluster Model that the v2.x roadmap builds on is rooted in the project author’s PhD work:

Peintinger, M. F., & Bredow, T. (2014). The cyclic cluster model at Hartree-Fock level. Journal of Computational Chemistry, 35(11), 839-846. doi:10.1002/jcc.23550 (Free Access, cover article for the issue.)

This paper does not need to be cited for routine vibe-qc use today (the CCM features are pending v2.x), but it’s the right reference if you want to cite the methodological lineage.

Quick chooser¶

What you used	Cite
Any vibe-qc calculation	The software itself (`CITATION.cff`)
pob-TZVP / pob-DZVP-rev2 / pob-TZVP-rev2	+ Peintinger 2013 (and 2019 for `-rev2`)
DFT (any functional)	+ libxc + functional reference
HF / DFT / MP2 (i.e. integrals)	+ libint
D3(BJ) dispersion	+ Grimme 2010 + 2011
Periodic system	+ spglib (symmetry)
Density fitting (RI-J / RIJCOSX)	+ Eichkorn 1995/1997 (+ Neese 2009 for COSX)
Geometry optimisation / frequencies	+ Pulay 1969 (forces) / Wilson-Decius-Cross 1955 (Hessian)
Population analysis (charges + bond orders)	+ Mulliken 1955 / Löwdin 1950 / Mayer 1983
SOSCF / TRAH convergence	+ Bacskay 1981 / Helmich-Paris 2021
TDDFT excited states	+ Runge-Gross 1984 + Casida 1995
Future v2.x CCM work	+ Peintinger 2014

For DFT runs in particular, the table above only lists the families the bundled database covers. If you used a functional with no route (e.g. a libxc id passed directly), the runtime emits a # no citation route for functional 'foo' warning into the .references file, that is the cue to add an entry to database.toml in your PR or to look up the matching paper by hand.