Molecular methods
Hartree-Fock, density-functional theory, MP2, coupled cluster, and multireference methods.
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.
Periodic systems
One-, two-, and three-dimensional HF and KS-DFT, k-point sampling, band structures, and densities of states.
Reusable results
Write QVF archives for independent visualization. The separately installable vibe-basis toolkit remains in this repository.
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 core repository using the access instructions in GitLab, then follow the installation guide for your platform. The installer builds native dependencies and creates a dedicated Python environment. The default installer selects the release branch; --dev selects main.
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 calculation and visualization through a published file format. The QVF specification and reference implementations live in their own Apache-2.0 project; vibe-qc implements the format independently.