Calculate

From a molecule to a crystal.

Electronic-structure calculations for molecules and periodic solids, with a Python front end and a C++17 engine.

made for your workflow

For researchers calculating energies, structures, spectra, and electronic properties of molecules and materials.

Install the engine for calculations. Add the viewer or queue when your workflow needs them; each has its own environment and releases.

Molecular methods

Hartree-Fock, DFT with over 500 functionals, MP2, coupled cluster through CCSD(T) and DLPNO-CCSD(T), TDDFT, CASSCF with CASPT2 and NEVPT2, and determinant solvers up to full CI.

Periodic systems

One-, two-, and three-dimensional HF and KS-DFT on the GDF, GPW and BIPOLE Coulomb routes, k-point sampling, smearing for metals, band structures, densities of states and DFT+U.

Fast surfaces

MSINDO, DFTB, GFN2-xTB and PM6 semiempirical Hamiltonians and the optional MACE potential for screening and preoptimisation, each with its own status label.

Properties and workflows

Analytic gradients and Hessians, frequencies and thermochemistry, optimisation, NEB, IRC, dynamics, implicit solvation, population and bonding analysis, QTAIM and COOP/COHP.

Reusable results

Write QVF archives for independent visualization. The separately installable vibe-basis toolkit remains in this repository.

Labelled status

Every route is labelled production, preview, experimental or gated, and an experimental route warns at runtime. The cyclic cluster model lines are research output, not validated methods.

get started

Install vibe-qc.

Python 3.11 or newer, a C++17 toolchain, and the native libraries described in the installation guide.

Clone the public core repository, then follow the installation guide for your platform prerequisites. The installer builds native dependencies and creates a dedicated Python environment. The commands below select main; without --dev, the installer selects the release branch or the newest stable tag when that branch is absent.

git clone https://github.com/vibe-qc/vibe-qc.git
cd vibe-qc
./scripts/install.sh --dev

The GitHub mirror provides public source snapshots; GitLab requires authorized access. Public snapshots can lag GitLab, so check the desired ref on your chosen host. Source and access details.

works together, installs separately

Build the workflow you need.

QVF connects supported documents and results through a published file format. A sketch document and a calculated wavefunction carry different data; inspect the file contents and the consumer’s supported features. The QVF specification and reference implementations live in their own Apache-2.0 project; vibe-qc implements the format independently.

Explore the QVF format ↗