TURBOMOLE is an

ab initio ''Ab initio'' ( ) is a Latin term meaning "from the beginning" and is derived from the Latin ''ab'' ("from") + ''initio'', ablative singular of ''initium'' ("beginning"). Etymology Circa 1600, from Latin, literally "from the beginning", from ab ...

computational chemistry Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of m ...

program that implements various

quantum chemistry Quantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions ...

methods. It was initially developed by the group of Prof.

Reinhart Ahlrichs Reinhart Ahlrichs (16 January 1940 – 12 October 2016) was a German theoretical chemist. Biography Ahlrichs was born on the 16 January 1940 in Göttingen. He studied Physics at the University of Göttingen (Diplom (M.Sc.) in 1965) and received hi ...

at the

University of Karlsruhe The Karlsruhe Institute of Technology (KIT; german: Karlsruher Institut für Technologie) is a public research university in Karlsruhe, Germany. The institute is a national research center of the Helmholtz Association. KIT was created in 2009 w ...

. 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. In 2018 David P. Tew joined the TURBOMOLE GmbH. Since 1987, this program is one of the useful tools as it involves in many fields of research including

heterogeneous Homogeneity and heterogeneity are concepts often used in the sciences and statistics relating to the uniformity of a substance or organism. A material or image that is homogeneous is uniform in composition or character (i.e. color, shape, siz ...

and

homogeneous catalysis In chemistry, homogeneous catalysis is catalysis by a soluble catalyst in a solution. Homogeneous catalysis refers to reactions where the catalyst is in the same phase as the reactants, principally in solution. In contrast, heterogeneous catalysi ...

, organic and

inorganic chemistry Inorganic chemistry deals with synthesis and behavior of inorganic and organometallic compounds. This field covers chemical compounds that are not carbon-based, which are the subjects of organic chemistry. The distinction between the two disci ...

spectroscopy Spectroscopy is the field of study that measures and interprets the electromagnetic spectra that result from the interaction between electromagnetic radiation and matter as a function of the wavelength or frequency of the radiation. Matter wa ...

as well as

biochemistry Biochemistry or biological chemistry is the study of chemical processes within and relating to living organisms. A sub-discipline of both chemistry and biology, biochemistry may be divided into three fields: structural biology, enzymology and ...

. This can be illustrated by citation records of Ahlrich's 1989 publication which is more than 6700 times as of 18 July 2020. In the year 2014, the second Turbomole article has been published. The number of citations from both papers indicates that the Turbomole's user base is expanding.

General features

Turbomole was developed in 1987 and turned into a mature program system under the control of

and his collaborators. Turbomole can perform a large-scale quantum chemical simulations of molecules, clusters, and later periodic solids. Gaussian basis sets are used in Turbomole. The functionality of the program concentrates extensively on the

electronic structure methods Electronic may refer to: *Electronics, the science of how to control electric energy in semiconductor * ''Electronics'' (magazine), a defunct American trade journal *Electronic storage, the storage of data using an electronic device *Electronic co ...

with effective cost-performance characteristics such as

density functional theory Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body ...

, second–order Møller-Plesset and coupled cluster theory. Aside from energies and structures, an assortment of optical, electrical, and magnetic properties are available from analytical energy derivative for electronic ground and

excited state In quantum mechanics, an excited state of a system (such as an atom, molecule or nucleus) is any quantum state of the system that has a higher energy than the ground state (that is, more energy than the absolute minimum). Excitation refers to a ...

s. However, up to the year 2000, Turbomole was only limited to the calculation of molecules in gas phase, thus,

COSMO Cosmo may refer to: Business and media * Cosmopolitan (magazine), ''Cosmopolitan'' (magazine), a magazine for women, sometimes referred to as "Cosmo" * ''Cosmo's Cosmic Adventure'', a 1992 video game * Cosmo On-Line, a Brazilian generic Intern ...

has been implemented in the Turbomole in a cooperative initiative of BASF AG and Bayer AG. 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.

Version history

The current version of Turbomole is V7.3 released in July 2018

References

External links

*
TURBOMOLE PowerPoint Presentation from unist.ac.kr
{{Chemistry software Computational chemistry software