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.

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

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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.

Reactions
Spectroscopy
Optical devices
Easy-to-use

Reactions

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