vibe-qc: An Open-Source, General-Purpose Electronic-Structure Code for Molecules and Solids Developed With Generative...

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 $3.3\times {10}^{-7}{E}_h$ 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.