open-source quantum-chemistry suite

Quantum chemistry for molecules and solids.

A complete, self-contained suite built on its own 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, wrapped in its own queue, viewer and basis-set tooling.

Distribution preview → Build from source

Its own C++17 implementation of every method — no external quantum-chemistry program on the runtime path, from a single molecule to an infinite crystal.

500+

XC functionals via libxc

1D·2D·3D

periodic HF & KS-DFT

MPL-2.0

open source, no CLA

one engine, molecules to solids

The same engine, from a single molecule to an infinite crystal.

vibe-qc implements every method itself — no wrapped external QC program. Pick the stack; the Python front-end is identical.

molecular

Molecules

Gaussian-basis electronic structure from Hartree–Fock through coupled cluster and multireference, with analytic gradients and geometry optimization.

RHF / UHFDFTMP2DLPNO-CCSD(T)TD-DFTCASSCFIC-CASPT2D3(BJ)∇E analytic

periodic

Solids

Crystalline-orbital HF and Kohn–Sham DFT in 1D, 2D and 3D with Monkhorst–Pack k-meshes and Ewald-summed Madelung energies.

periodic HFKS-DFTk-meshesband structureDOSCOOP / COHPMayer bond orderGPW · GDF · BIPOLE

what's inside

Research-grade methods, honestly attributed.

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 local correlation

DLPNO-MP2 and the per-pair DLPNO-CCSD(T) solver bring gold-standard correlation to systems far larger than canonical scaling allows.

TD-DFT & spectra

Casida and Tamm–Dancoff for RHF/RKS/UHF/UKS, with natural transition orbitals and reconstructed UV/Vis spectra.

Analytic gradients

Production CASSCF and exact IC-CASPT2 analytic gradients, FD-tight to ~1e-7, driving geometry optimization.

Band structure & DOS

Full band paths and densities of states for periodic systems, with COOP/COHP bonding analysis in 1D, 2D and 3D.

Fast eigensolvers

Davidson, LOBPCG (3–12× faster), plus experimental Jacobi–Davidson and GPLHR — selectable with one solver= keyword.

Cyclic Cluster Model experimental

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.

more than a code

A quantum-chemistry suite, not a single program.

The engine sits at the center of a full toolchain — dispatch and track jobs, visualize results, and build your own basis sets, all under one project.

the engine

vibe-qc

Molecular and periodic electronic structure — its own C++17 implementation of every method it ships.

the queue

vq

Dispatch, schedule and track calculations across your laptop, workstations and clusters, with per-job workspaces and result readback.

the viewer

vibe-view

Structures, orbitals, densities and spectra — in the browser, the terminal, or a desktop app with a live update feed on macOS, Linux and Windows.

the basis lab

vibe-basis

A basis-set optimization driver — tune Gaussian basis sets against the systems and methods you actually run.

official distribution matrix

One suite. The platform stays explicit.

Container and desktop candidates are visible before release, but no download activates until its native, licensing, and platform gates pass.

complete CPU ecosystem Qualification pending

Architecture-qualified Linux images

Each image carries vibe-qc, vibe-view, vq, vibe-basis, offline docs, the full tutorial course, and examples.

Linux AMD64 linux/amd64
Linux ARM64 linux/arm64/v8

Review container gates

standalone viewer Candidates gated

vibe-view 2.9.0 for desktop

Self-contained application packages with bundled runtime dependencies; signing and native qualification remain visible release gates.

macOS Apple Silicon · ARM64
Ubuntu 22.04 AMD64 · x86-64

Review desktop candidates

current release

v0.15 — Neese's Cheetah

The public site tracks the release branch — a fast-forward-only snapshot of main. Release codenames pair a scientist with an animal.

correlationDLPNO-CCSD(T) — local density fitting, sparse pair lists, open-shell pilots.
excitedTD-DFT engine — Casida + TDA with NTOs and UV/Vis reconstruction.
multirefCASSCF & IC-CASPT2 gradients — analytic, FD-pinned, driving optimization.
periodicPeriodic-DFT accuracy fix — cross-cell XC within ~1 mHa of CRYSTAL23 on dense ionic crystals.