vibe‐qc: An Open‐Source, General‐Purpose Electronic‐Structure Code for Molecules and Solids Developed With Generative AI
- 1Mulliken Center for Theoretical Chemistry University of Bonn Bonn Germany
Abstract
We present vibe‐qc, a general‐purpose open‐source electronic‐structure code for molecules and solids, developed almost entirely with agentic AI under expert human direction. The code is released under the Mozilla Public License 2.0 (MPLv2). The implementation comprises a C++17 numerical core and Python calculation drivers. Molecular methods include Hartree–Fock, Kohn–Sham DFT, Møller–Plesset theory and double hybrids, coupled cluster, active‐space methods, and excited states. Dispersion corrections, continuum solvation, and effective core potentials are also available. Periodic calculations use Gaussian‐basis HF and DFT with Brillouin‐zone sampling. Molecular and periodic method coverage differs; the feature matrices specify analytic and numerical derivatives and distinguish validated and experimental implementations. The validation set is a key contribution of this work. It combines independent program comparisons, published benchmarks, and internal consistency tests. Molecular mean‐field energies agree at the nanohartree scale, and conventional CCSD(T) energies agree within 3.3×10−7Eh for the tested systems. Local‐correlation and periodic limitations are reported with the comparisons. Numerical results, calculation metadata, and analysis scripts are supplied as machine‐readable Supporting Information. The independently maintained vibe‐view viewer, vibe‐queue scheduler, and qvf toolkit support visualization and job management; trexio provides wavefunction interchange.
Versions
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BibTeX
@article{peintinger2026vibeqc,
title = {{vibe‐qc: An Open‐Source, General‐Purpose Electronic‐Structure Code for Molecules and Solids Developed With Generative AI}},
author = {Michael F. Peintinger},
journal = {Journal of Computational Chemistry},
year = {2026},
month = oct,
doi = {10.1002/jcc.70525},
url = {https://doi.org/10.1002/jcc.70525},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - vibe‐qc: An Open‐Source, General‐Purpose Electronic‐Structure Code for Molecules and Solids Developed With Generative AI
AU - Michael F. Peintinger
PY - 2026
DA - 2026/10/27
JO - Journal of Computational Chemistry
DO - 10.1002/jcc.70525
UR - https://doi.org/10.1002/jcc.70525
AB - We present vibe‐qc, a general‐purpose open‐source electronic‐structure code for molecules and solids, developed almost entirely with agentic AI under expert human direction. The code is released under the Mozilla Public License 2.0 (MPLv2). The implementation comprises a C++17 numerical core and Python calculation drivers. Molecular methods include Hartree–Fock, Kohn–Sham DFT, Møller–Plesset theory and double hybrids, coupled cluster, active‐space methods, and excited states. Dispersion corrections, continuum solvation, and effective core potentials are also available. Periodic calculations use Gaussian‐basis HF and DFT with Brillouin‐zone sampling. Molecular and periodic method coverage differs; the feature matrices specify analytic and numerical derivatives and distinguish validated and experimental implementations. The validation set is a key contribution of this work. It combines independent program comparisons, published benchmarks, and internal consistency tests. Molecular mean‐field energies agree at the nanohartree scale, and conventional CCSD(T) energies agree within 3.3×10−7Eh for the tested systems. Local‐correlation and periodic limitations are reported with the comparisons. Numerical results, calculation metadata, and analysis scripts are supplied as machine‐readable Supporting Information. The independently maintained vibe‐view viewer, vibe‐queue scheduler, and qvf toolkit support visualization and job management; trexio provides wavefunction interchange.
SN - 0192-8651
SN - 1096-987X
ER -