Modeling & Simulation of Molecules and Crystals

For researchers worldwide, quantum chemical calculations are indispensable. With TURBOMOLE®, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH (1989-2007) and TURBOMOLE GmbH (since 2007), we offer a very powerful, general purpose Quantum Chemistry program package for ab initio electronic structure calculations with a very wide range of applications.

BIOVIA TURBOMOLE features all standard and state of the art methods, a very fast DFT code for molecules and solids, excited states and spectra using DFT or Coupled Cluster methods. High accuracy calculations as well as fast and low-scaling algorithms and parallelization allow tackling systems that have been out of reach before.

BIOVIA TURBOMOLE Quantum Chemistry Computing > Dassault Systemes

Key Benefits

  • Up to 80% faster results
  • 25%  improvement in researcher productivity
  • Physics based computational quantum chemistry methods
  • Both State of the Art and Cutting Edge tool
  • Powerful toolbox experts and non-experts can handle

BIOVIA TURBOMOLE provides ultra-efficient and stable tools for quantum chemical simulations of molecules, clusters, periodic systems, and solutions. Specialized in methods with outstanding accuracy-cost ratio such as density functional theory (DFT) including random phase approximation (RPA), GW-Bethe–Salpeter methods, Møller–Plesset theory, and explicitly correlated coupled-cluster methods.


One of the key applications of quantum chemistry is the accurate prediction and optimization of chemical reactions. Tasks like optimizations of catalysts in liquid environment is a challenge for scientists from all industries. A combination of different methods and computational steps is required and Turbomole offers a broad variety of tools and methods to achieve best-in-class accuracy:

  • Reaction Path optimizations, transition state searches, scans of potential energy surfaces
  • Highly accurate but yet fast energies using gold-standards like CCSD(T) or RPA
  • Solvation effects with unrivaled accuracy using COSMO-RS
  • Highly optimized for standard hardware such as multi-core workstations or clusters
BIOVIA-Turbomole-Reactions > Dassault Systemes


Spectroscopy is indispensable for structure analysis and quality control in all fields of applications. With BIOVIA TURBOMOLE spectra prediction and analysis of various methods can be performed, both for vibrational as well as for optical spectroscopy:

  • Infrared (IR) and RAMAN spectra
  • Vibrational circular dichroism (VCD)
  • Optical UV-Vis (absorption in UV and visible spectra), CD (Electronic Circular Dichroism)
  • Vibronic absorption and emission (SVL and VIPER) spectra
BIOVIA-Turbomole-Spectroscopy > Dassault Systemes

Optical Devices

Molecular Organic Semiconductors can be simulated using various quantum chemistry based methods to predict properties of light emitting or absorbing molecules. BIOVIA TURBOMOLE offers in an automated workflow properties like reorganization energies, oxidation/reduction potentials or Gibbs free energy of solvation.

Spin-orbit coupling methods have been pioneered in TURBOMOLE for light elements using exact relativistic all-electron calculations, next generation DFT functionals and highly accurate GW and coupled cluster methods which do not suffer from typical DFT failures as charge transfer excitations.

BIOVIA-Turbomole-Optical-Devices > Dassault Systemes


TmoleX is our easy to use graphical user interface to quickly handle TURBOMOLE calculations. While quantum chemistry suites have traditionally been developed for a command line or script based use (aiming at power users), TmoleX allows you to do quantum chemistry after a few minutes of introduction. It is the perfect tool for occasional TURBOMOLE use allowing

  • Input generation and result visualizations
  • 3D and 2D molecular builders
  • Various import and export features
  • A large number of methods and properties
BIOVIA-Turbomole-Easy-to-Use > Dassault Systemes

Start Your Journey

The world of Quantum chemistry is changing. Discover how to stay a step ahead with BIOVIA.

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