The TURBOMOLE program package
Fast, stable quantum chemistry for molecules, clusters, periodic systems and solutions — developed by scientists, for scientists, since 1989.
Serious quantum chemistry on the hardware you already have
TURBOMOLE is built for widely available, inexpensive and resource-efficient machines — multi-core workstations and small computer clusters — and makes the most of them.
Accuracy that is worth its cost
Methods with an outstanding accuracy-to-cost ratio: density functional theory including local hybrids, the random phase approximation, GW–Bethe–Salpeter, MP2 and explicitly correlated coupled cluster.
Fast by design
For more than three decades TURBOMOLE has pioneered fast, low-scaling algorithms: integral-direct methods, the resolution of the identity, fast multipole methods, imaginary-frequency integration, Laplace transforms and pair natural orbitals — and six programs offload heavy work to NVIDIA GPUs.
Molecules and materials in one code
The same Gaussian basis sets for molecules, clusters and periodic systems — plus solvation models and electrostatic and polarizable embedding for condensed matter.
Made for real applications
Usefulness for applications has guided the development from day one: TURBOMOLE is built to check, correct and predict what experiments observe.
From structures to spectra
Structures
Minima and transition states — in the ground state and in electronically excited states.
Energies
Reaction energies and thermodynamic functions for molecules and materials.
Properties
Optical, electric and magnetic properties, and the spectra that go with them.
Dynamics
Ab initio molecular dynamics, within and beyond the Born–Oppenheimer approximation.
Applications to molecules with more than 100 atoms — of all kinds — are mainly carried out in connection with experiments to check, correct and to predict properties of molecules and their existence.
From Karlsruhe to research groups on three continents
- Development startsin Reinhart Ahlrichs’ group at the University of Karlsruhe and the Forschungszentrum Karlsruhe.
- TURBOMOLE GmbHis founded by developers of the code, who govern it to this day.
- Today and TomorrowA review of the whole project by 39 authors in the Journal of Chemical Theory and Computation.
- TURBOMOLE 8.0A major release: a much simpler input, new defaults and new methods across all modules.
- TURBOMOLE 8.1The next release is on its way.
Ready for your first calculation?
A free educational licence covers teaching, coursework and training — not results you publish. Research groups and companies choose a perpetual licence with no limit on cores.