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TURBOMOLE
TURBOMOLE is an ab initio computational chemistry program that implements various quantum chemistry methods. It was initially developed by the group of Prof. Reinhart Ahlrichs at the University of Karlsruhe.
In 2007, TURBOMOLE GmbH, founded by R. Ahlrichs, F. Furche, C. Hättig, W. Klopper, M. Sierka, and F. Weigend, took over the responsibility for the coordination of the scientific development of TURBOMOLE program, for which the company holds all copy and intellectual property rights. For almost 25 years of its existence, this program is one of the useful tool as nowadays it involves in many fields of research including heterogeneous and homogeneous catalysis, organic and inorganic chemistry, spectroscopy as well as biochemistry. This can be illustrated by citation records of Ahlrich′s 1989 publication which is more than 4000 times as of 26 November 2015. Lately, a new overview of Turbomole capabilities has been published in 2014. The number of citations from both paper also indicates that the Turbomole's user base is expanding.〔
==General features==
Turbomole was established in 1987 and developed into a mature program system under the control of Ahlrichs et al. Turbomole can perform a large-scale quantum chemical simulations of molecules, clusters, and recently periodic solids. Gaussian basis sets are also used in Turbomole. It concentrates extensively on the applicable electronic structure methods with appropriate cost-performance characteristics such as density functional theory, second–order Møller-Plesset and coupled cluster theory. Aside from energies and structures, an assortment of optical, electric, and magnetic properties are available from analytical energy derivative for electronic ground and excited states. However, at first, Turbomole was only limited to the calculation of molecules in the ideal gas phase, but because of the irresistible role of fluid-phase reaction in chemistry, COSMO has been implemented in the Turbomole. Recently, Turbomole version 6.5 releasing in the year 2013, comes with post-Kohn-Sham calculations within the random-phase approximation. Turbomole also comes with another significant additions including nonadiabatic molecular dynamics, ultra-efficient higher order CC methods, new density functionals and periodic calculations. TmoleX is available as a graphical user interface for Turbomole allowing the user to perform the entire workflow of a quantum chemical investigation ranging from building of an initial structure to the interpretation of the results.
抄文引用元・出典: フリー百科事典『 ウィキペディア（Wikipedia）』
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