TURBOMOLE - Program Package for ab initio Electronic Structure Calculations. 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.
Keywords for this software
References in zbMATH (referenced in 7 articles )
Showing results 1 to 7 of 7.
- López, Rafael; Fernández Rico, Jaime; Ramírez, Guillermo; Ema, Ignacio; Zorrilla, David; Kumar, Anmol; Yeole, Sachin D.; Gadre, Shridhar R.: Topology of molecular electron density and electrostatic potential with DAMQT (2017)
- Bachorz, Rafal A.; Bischoff, Florian A.; Glöß, Andreas; Hättig, Christof; Höfener, Sebastian; Klopper, Wim; Tew, David P.: The MP2-F12 method in the TURBOMOLE program package (2011) ioport
- Valiev, M.; Bylaska, E. J.; Govind, N.; Kowalski, K.; Straatsma, T. P.; Van Dam, H. J. J.; Wang, D.; Nieplocha, J.; Apra, E.; Windus, T. L.; de Jong, W. A.: \textttNWChem: a comprehensive and scalable open-source solution for large scale molecular simulations (2010)
- Garoufalis, C. S.: Optical gap and excitation energies of small Ge nanocrystals (2009)
- Zdetsis, A. D.; Garoufalis, C. S.; Koukaras, E. N.: Mixed silicon-germanium nanocrystals: a detailed study of (\textSi_x\textGe_47-x:\textH) (2009)
- Palm, Ludger; Brechtefeld, Frank: A user-oriented set of quantum chemical benchmarks (2003)
- Von Arnim, Malte; Ahlrichs, Reinhart: Performance of parallel TURBOMOLE for density functional calculations. (1998) ioport