TURBOMOLE: Program Package for ab initio Electronic Structure Calculations

Turbomole

TURBOMOLE is a quantum chemical program package, initially developed in the group of Prof. Dr. Reinhart Ahlrichs at the University of Karlsruhe and at the Forschungszentrum Karlsruhe. Until 2007 the main development of the program was conducted by students and postdoctoral researches in the group of Ahlrichs, who usually changed their field of work after leaving the group. Therefore, the code was well localized at and, consequently, owned by the University of Karlsruhe. However, in the last years the situation has changed. Reinhart Ahlrichs is retired now and several people, who started their work with TURBOMOLE in Karlsruhe, still make significant contributions and feel responsible for the program, but do no longer reside in Karlsruhe. It was thus necessary to arrange the development of TURBOMOLE in a different manner, namely as a company. 

In 2007, the TURBOMOLE GmbH (Ltd) was founded by the main developers of the program: R. Ahlrichs, F. Furche, C. Hättig, W. Klopper, M. Sierka and F. Weigend. The company took over the responsibility for the coordination of the scientific development of the program, to which it holds all copy and intellectual property rights. 

It has to be stressed that virtually all revenues of the company are spent exclusively on the further program development. All researchers interested in TURBOMOLE development can submit project proposals to the company. The proposals are reviewed by the founding members of TURBOMOLE GmbH. Upon acceptance of the project a cooperation agreement is made between the TURBOMOLE GmbH and the research institution of the developer and, subsequently, access to the TURBOMOLE code is granted.

With almost 20 years of continuous development TURBOMOLE has become a valuable tool used by academic and industrial researchers. It is used in research areas ranging form homogeneous and heterogeneous catalysis, inorganic and organic chemistry to various types of spectroscopy, and biochemistry. The philosophy behind the development of the code was, and still is, its usefulness for applications:

 

"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."
(Reinhart Ahlrichs)

 

Presently TURBOMOLE is one of the fastest and most stable codes available for standard quantum chemical applications. Unlike many other programs, the main focus in the development of TURBOMOLE has not been to implement all new methods and functionals, but to provide a fast and stable code which is able to treat molecules of industrial relevance at reasonable time and memory requirements.

 

Prof. Dr. Reinhart Ahlrichs, who initiated with his group the TURBOMOLE program package, passed away on October 12, 2016 at the age of 76.