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

ABSTRACT

We present

, 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 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 . The independently maintained viewer, scheduler, and toolkit support visualization and job management; provides wavefunction interchange.