VIBE-QC: an open-source, general-purpose electronic-structure code for molecules and solids developed with generative AI

Abstract

We present VIBE-QC, a general-purpose open-source electronic-structure code for molecules and solids, developed almost entirely through generative-AI-assisted programming (“vibe-coding”) under expert human direction. The molecular stack provides Hartree–Fock and Kohn–Sham DFT over the full LIBXC library, analytic gradients and Hessians, Møller–Plesset theory and double hybrids, coupled cluster with local-correlation variants, multireference methods, excited states, dispersion, continuum solvation, effective core potentials, and semiempirical methods. The periodic stack treats one-, two-, and three-dimensional systems at multiple 𝒌 through three Fock-build routes. Production claims are validated by out-of-process cross-code comparisons against established reference programs, reaching the nanohartree scale for mean-field methods and 3.3 × 10−7 𝐸h for conventional CCSD(T); external parity for periodic total energies is open work at this release, tracked in the public issue tracker. VIBEQC adds a container-based results-storage and visualization format (QVF), an interactive viewer (VIBEVIEW), and a job queue (VIBE-QUEUE), under the MPL-2.0 license. Graphical TOC summary. VIBE-QC is an open-source, general-purpose electronic-structure code for molecules and solids that was built almost entirely through generative-AI-assisted programming under expert direction, and validated capability-by-capability where production status is claimed. It spans Hartree–Fock through coupled cluster, multireference, and excited states for molecules, and three periodic Fock-build routes for solids, and ships its own modern file format (QVF), viewer (VIBE-VIEW), and cluster-aware queue (VIBE-QUEUE).