Fast and robust quantum chemistry
TURBOMOLE is a program package for ab initio electronic structure calculations on molecules, clusters, periodic systems and solutions — outstanding accuracy at low computational cost, from a workstation to a supercomputer.
Build, edit and convert molecular and periodic structures in 3D. It runs in your browser — nothing is uploaded.
Open the builder (opens in a new tab)Accurate methods for molecules and materials
From routine DFT to explicitly correlated coupled cluster: methods with an outstanding accuracy-to-cost ratio, built on Gaussian basis sets and fast, low-scaling algorithms.
All featuresDensity functional theory
Very fast DFT for molecules and for periodic systems in one, two and three dimensions — with the RI approximation and fast multipole methods (MARI-J, RI-CFMM) for large systems.
Correlated wavefunctions
RI-MP2, CC2 and CCSD(T), explicitly correlated F12 variants, and pair natural orbitals that bring coupled cluster to large molecules.
Excited states
Excitation energies, gradients and excited-state structures from TDDFT, ADC(2), CC2 and GW–Bethe–Salpeter, plus real-time TDDFT for molecules and solids.
Relativistic effects
Scalar-relativistic and two-component calculations with spin–orbit coupling, using X2C or DKH Hamiltonians, for most applications.
Spectra and properties
IR, Raman, UV-Vis, CD and VCD spectra, NMR shieldings and couplings, EPR parameters, polarizabilities and hyperpolarizabilities.
Structures, dynamics, environments
Minima and transition states, reaction paths, global optimization and ab initio molecular dynamics — in solution with COSMO or inside an embedding.
From structure to input — right in your browser
The online manual comes with tools that prepare a calculation for you. Build the structure, generate the input, then look up every keyword. The tools run locally in your browser — nothing is uploaded — and the calculation itself runs in your installed TURBOMOLE.
Structure builder
Draw a molecule or open XYZ, PDB, CIF and POSCAR files. Build crystals from their space group, cut out surfaces and clusters, and check the point group.
Input generator
Choose the type of calculation and the method. The control file and the commands that run it update live — only combinations TURBOMOLE can run are offered.
Searchable manual
Run the job with your installed TURBOMOLE and look up what you need: full-text search, every control-file keyword from A to Z, and ready-to-run examples.
More web tools: riper tools (opens in a new tab) for periodic DFT input, and the Basis-Set Library (opens in a new tab).
TURBOMOLE 8.0
A major release: a much simpler input, new defaults and new methods across all modules.
- New defaultsPBE functional, def2-SV(P) basis set, grid 3 and a much shorter
controlfile - SolvationCOSMO uses the Gaussian charge model by default, for more accurate geometry optimizations and frequencies
- New functionalsLocal hybrids ωLH25tdE, LH24x, LH24n and LH25nP in ridft and rdgrad
- New methodsReal-time TDDFT with Fock exchange; CCSDR(T) and CCSDR(3) triples corrections for CCSD excitation energies
- PerformanceParallel efficiency above 99 % in dscf and ridft; local hybrids as fast as global hybrids
Why TURBOMOLE
“Tools,
not toys.”
For more than three decades TURBOMOLE has been developed by scientists who use it every day: ultrahigh efficiency without compromising accuracy, and robust methods you can apply broadly. It is used at universities and research centres and in major chemical and pharmaceutical companies.
About TURBOMOLE GmbHRead about TURBOMOLE
Learn, ask, contribute
TURBOMOLE is developed by academic research groups in Europe, the United States and India. Get help, learn the tools, or join the development.
Get TURBOMOLE
Perpetual licences for academic, non-profit and industrial users, and a free educational licence for students and teaching. Every licence runs on unlimited CPU and GPU cores.
Commercial users can also get TURBOMOLE with TmoleX and full support from Dassault Systèmes (opens in a new tab).
Questions about licences? order [at] turbomole.org