TURBOMOLE
TURBOMOLE is a software package for ab initio calculations of the electronic structure of molecules in quantum chemistry , which was developed from the 1980s in Reinhart Ahlrichs' working group at the University of Karlsruhe and the Karlsruhe Research Center . This made it possible to calculate wave functions , geometries and properties of large molecules . This can be done at the level of the Hartree-Fock method , DFT or correlated wave function methods such as coupled cluster theory or Møller-Plesset perturbation theory . After determining the molecular structure, a large number of modules can be used to calculate important chemical and physical properties.
TURBOMOLE is one of the fastest and most stable programs for quantum chemical calculations and representations.
development
Until 2007, the basis of the program was designed and written by post-doctoral students and students around Ahlrichs. Over time, the circumstances developed in such a way that Ahlrichs had retired, and some scientists from his team still contributed something to the program and showed themselves responsible for it, but left the University of Karlsruhe in different directions. Accordingly, it became necessary to set up your own independent company. In 2007, the main developers of the program founded TURBOMOLE GmbH, based in Karlsruhe . The co-founders of the company were Reinhart Ahlrichs, Filipp Furche , Christof Hättig , Willem Maarten Klopper , Marek Sierka and Florian Weigend . The latter two are now the CEOs. This company is now responsible for coordinating the scientific development and holds all copyrights and intellectual property of the TURBOMOLE program. Part of the corporate philosophy is to invest all of the income in the further development of the program.
With constant further development, a very extensive tool has emerged in the almost 25 years of existence of the program, which is used academically and industrially. It can now be used in research fields relating to heterogeneous and homogeneous catalysis , organic and inorganic chemistry , spectroscopy and biochemistry .
Applications
The following applications are covered by the TURBOMOLE program:
- Calculation of energy , wave function and geometry in the electronic ground state, e.g. B. using the following methods:
- Hartree-Fock method
- Density functional theory
- Møller-Plesset perturbation theory (MP2, MP3, MP4)
- Coupled Cluster Theory (CC2, CCSD, CCSD (T), CC3)
- Calculations in electronically excited states, such as B. using the following methods:
-
Time-dependent DFT
- Random phase approximation (RPA)
- Tamm-Dancoff approximation (TDA)
- Configuration Interaction Singles (CIS)
- CC2 approximate coupled cluster theory
- CCSD Coupled Cluster with single and double excitations
- 2nd order algebraic-diagrammatic construction (ADC (2))
-
Time-dependent DFT
- Determination of the transition state
- ab initio molecular dynamics
- various properties and spectra , such as B .:
There is also a graphical user interface .
literature
- Reinhart Ahlrichs et al .: Electronic structure calculations on workstation computers: the program system TURBOMOLE . In: Chemical Physics Letters . tape 162 , no. 3 , 1989, ISSN 0009-2614 , pp. 165-169 , doi : 10.1016 / 0009-2614 (89) 85118-8 .
- Reinhart Ahlrichs et al .: Quantum Chemistry: From Molecules to Clusters . In: Bunsen magazine . Vol. 3, No. 6 , 2001, ISSN 0005-9021 , p. 157-162 .
- Jon Baker: Techniques for Geometry Optimization . A Comparison of Cartesian and Natural Internal Coordinates . In: Journal of Computational Chemistry . Organic / Inorganic / Physical / Biological . Volume 14, No. 9 , 1993, ISSN 0192-8651 , p. 1085-1100 , doi : 10.1002 / jcc.540140910 .
- Jon Baker, M. Shirel: Ab initio quantum chemistry on PC-based parallel supercomputers . In: Parallel Computing . Volume 26, No. 7/8 , ISSN 0167-8191 , p. 1011-1024 , doi : 10.1016 / S0167-8191 (00) 00024-7 .
- Richard A. Friesner: Ab initio quantum chemistry: Methodology and applications . In: Proceedings of the National Academy of Sciences . tape 102 , no. 19 , 2005, ISSN 0027-8424 , p. 6648–6653 , doi : 10.1073 / pnas.0408036102 , PMC 1100737 (free full text).
- Mareike Gerenkamp, S. Grimme: Spin-component scaled second-order Møller – Plesset perturbation theory for the calculation of molecular geometries and harmonic vibrational frequencies . In: Chemical Physics Letters . tape 392 , no. 1–3 , 2004, ISSN 0009-2614 , pp. 229-235 , doi : 10.1016 / j.cplett.2004.05.063 .
- Johannes Grotendorst (Ed.): High Performance Computing in Chemistry . Jülich 2005, ISBN 3-00-013618-5 ( Online (PDF; 4.9 MB)).
- Jörg Hutter: Density functional theory . Zurich 2004 ( Online (PDF; 336 kB)).
- Paul Lauwers, P. Sorantin: Final report on the joint project Scalable parallelization of the ab initio code TURBOMOLE . St. Augustin, Munich 1994.
- Markus J. Loferer et al .: A QM – MM Interface between CHARMM and TURBOMOLE . Implementation and Application to Systems in Bulk Phase and Biologically Active Systems . In: Journal of Computational Chemistry . Organic / Inorganic / Physical / Biological . Vol. 24, no. 10 , 2003, ISSN 0192-8651 , p. 1240-1249 , doi : 10.1002 / jcc.10283 .
- Gábor Magyarfalvi, P. Pulay: Assessment of density functional methods for nuclear magnetic resonance shielding calculations . In: The Journal of Chemical Physics . tape 119 , no. 3 , 2003, ISSN 0021-9606 , p. 1350-1357 , doi : 10.1063 / 1.1581252 .
- Ulf Ryde, K. Nilsson: Quantum Chemistry Can Locally Improve Protein Crystal Structures . In: Journal of the American Chemical Society . Volume 125, No. 47 , 2003, ISSN 0002-7863 , p. 14232 f ., doi : 10.1021 / ja0365328 .
- Ansgar Schäfer et al .: COSMO Implementation in TURBOMOLE . Extension of an efficient quantum chemical code towards liquid systems . In: Physical Chemistry Chemical Physics . A journal of European Chemical Societies . Vol. 2, No. 10 , 2000, ISSN 1463-9076 , p. 2187-2193 , doi : 10.1039 / B000184H .
- Claudia Steffen et al .: TmoleX - A Graphical User Interface for TURBOMOLE . In: Journal of Computational Chemistry . Organic, Inorganic, Physical, Biological . Volume 31, No. 16 , 2010, ISSN 0192-8651 , p. 2967-2970 , doi : 10.1002 / jcc.21576 .
- Malte von Arnim, R. Ahlrichs: Performance of Parallel TURBOMOLE for Density Functional Calculations . In: Journal of Computational Chemistry . Organic / Inorganic / Physical / Biological . Volume 19, No. 15 , 1998, ISSN 0192-8651 , p. 1746-1757 , doi : 10.1002 / (SICI) 1096-987X (19981130) 19:15 <1746 :: AID-JCC7> 3.0.CO; 2-N .
- TURBOMOLE. Program Package for ab initio Electronic Structure Calculations. User's Manual . Turbomole version 7 . 2015 ( PDF ).