TURBOMOLE

TURBOMOLE is a software package for ab initio calculations of the electronic structure of molecules in quantum chemistry, the ( * 1940 ) has been developed at the University of Karlsruhe and Forschungszentrum Karlsruhe from the 1980s in the working group to Reinhart Ahlrichs. This made it possible to calculate the wave functions, shapes and properties of large molecules. This can be done at the level of Hartree- Fock method, corrected using the Møller -Plesset perturbation theory. After determination of the molecular structure of important chemical and physical properties can be calculated with a variety of modules.

Development

By 2007, the basis of the program of post- graduate students and students was designed and written by Ahlrichs. Over time, the circumstances designed in such a way that Ahlrichs had gone into retirement, and some scientists of his team still have contributed something to the program and shown responsible, however, were gone off in different directions from the University of Karlsruhe. Accordingly, it was found necessary to set up their own independent company. In 2007, the TURBOMOLE GmbH was founded with headquarters in Karlsruhe of the principal developers of the program. The co-founders of the company were Reinhart Ahlrichs, Filipp furrow, Christof Hättig, Maarten Willem Klopper, Marek Sierka and Florian Weigend. The last two are the CEOs today. This company now bears the responsibility for the coordination of scientific development and holds all copy rights and intellectual property of the TURBOMOLE program. Part of the corporate philosophy is to invest the entire proceeds to the development of the program.

With continuous development is a very comprehensive tool has emerged in nearly 25 years of the program, which is used academically and industrially. Meanwhile, it can be used in research areas concerning the heterogeneous and homogeneous catalysis, organic and inorganic chemistry, spectroscopy and biochemistry.

Sales and Support

TURBOMOLE is now one of the fastest and most stable programs for quantum chemical calculations and representations. The Cosmo Logic GmbH & Co. KG, based in Leverkusen takes over the responsibility for sales and support of this program. Here also a lot of expertise has gone into the development, bringing the satisfaction of the customer base has been maintained. For example, since October 2010, with TmoleX a graphical user interface for various operating systems is offered free of charge. These include a simple structural formula editor, the combination of several subroutines and an OpenGL viewer.

Applications

The following applications are covered among others by the TURBOMOLE program:

  • Calculation of energy, wave function and geometry in the quantum mechanical ground state, such as the following methods: Hartree- Fock method
  • Density functional theory
  • Møller- Plesset perturbation theory
  • Coupled - cluster theory
  • Time -dependent DFT
  • Random- phase approximation
  • Configuration Interaction
  • CC2 / 3 approximate coupled-cluster theory
  • Algebraic- diagrammatic construction of 2nd order

Furthermore, there is a graphical user interface.

Heterogeneous catalysis Random-Phase-Approximation Digital Object Identifier
786672
de