Calculate with vibe-qc's C++17 engine — Hartree–Fock through DLPNO-CCSD(T), TD-DFT and CASSCF for molecules, and 1D/2D/3D periodic HF and Kohn–Sham DFT for solids. Every method implemented from the ground up. Explore with vibe-view and schedule with vibe-queue, two independently installed products that also work with other codes.
vibe-qc implements every method itself — no wrapped external QC program. Pick the stack; the Python front-end is identical.
Gaussian-basis electronic structure from Hartree–Fock through coupled cluster and multireference, with analytic gradients and geometry optimization.
Crystalline-orbital HF and Kohn–Sham DFT in 1D, 2D and 3D with Monkhorst–Pack k-meshes and Ewald-summed Madelung energies.
Every basis set, functional and ECP carries its citation through to the run log — and every method is vibe-qc's own implementation, not a wrapper.
DLPNO-MP2 and the per-pair DLPNO-CCSD(T) solver bring gold-standard correlation to systems far larger than canonical scaling allows.
Casida and Tamm–Dancoff for RHF/RKS/UHF/UKS, with natural transition orbitals and reconstructed UV/Vis spectra.
Production CASSCF and exact IC-CASPT2 analytic gradients, FD-tight to ~1e-7, driving geometry optimization.
Full band paths and densities of states for periodic systems, with COOP/COHP bonding analysis in 1D, 2D and 3D.
Davidson, LOBPCG (3–12× faster), plus experimental Jacobi–Davidson and GPLHR — selectable with one solver= keyword.
AICCM and SECCM — vibe-qc's own methods bring correlated wavefunction theory to periodic solids: a crystal treated as a finite cluster under exact translational symmetry. Unique to vibe-qc.
vibe-qc, vibe-view, and vibe-queue are separate repositories with independent releases. The basis toolkit stays in vibe-qc. The separate QVF project defines the shared file format; its reference toolkit is not a runtime dependency.
Electronic-structure calculations for molecules and periodic solids, with a Python front end and a C++17 engine.
Explore
Explore structures, orbitals, densities, and spectra from QVF archives and supported chemistry file formats.
Schedule
Queue, dispatch, and track command-line workloads on local machines, remote hosts, and configured scheduler backends.
Container and desktop candidates are visible before release, but no download activates until its native, licensing, and platform gates pass.
Planned images combine independently versioned vibe-qc, vibe-view, vq, and the retained vibe-basis toolkit with offline docs, tutorials, and examples.
linux/amd64 linux/arm64/v8 The listed pre-split candidates are historical records. Check the viewer's own release page for validated companion packages.
Apple Silicon · ARM64 AMD64 · x86-64 Stable core snapshots use the release branch — a fast-forward-only snapshot of main, advanced only from a core release tag. Each companion publishes its own releases.
vibe-view and vibe-queue have their own repositories and release tags. vibe-basis stays in vibe-qc. Each tool has its own version line.
Sponsorship funds native builders, regression verification, public infrastructure, and authoritative scientific references. Active monthly sponsors can opt into logo recognition; every contributor can opt into the permanent Supporter roll.
// maintained by Michael F. Peintinger · mpei@vibe-qc.com