TURBOMOLE

Author

Reinhart Ahlrichs, Markus Klaus Armbruster, Rafa A. Bachorz, Michael Bar, Hans-Peter Baron, Rudiger Bauernschmitt, Florian A. Bischoff, Stephan Bocker, Nathan Crawford, Peter Deglmann, Michael Ehrig, Karin Eichkorn, Simon Elliott, Filipp Furche, Andreas Glob, Frank Haase, Marco Haser, Hans Horn, Christof Hattig, Arnim Hellweg, Sebastian Hofener, Christian Huber, Uwe Huniar, Marco Kattannek, Wim Klopper, Andreas Kohn, Christoph Kolmel, Markus Kollwitz, Klaus May, Paola Nava, Christian Ochsenfeld, Holger Ohm, Holger Patzelt, Dmitrij Rappoport, Oliver Rubner, Ansgar Schafer, Uwe Schneider, Marek Sierka, David P. Tew, Oliver Treutler, Barbara Unterreiner, Malte von Arnim, Florian Weigend, Patrick Weis, Horst Weiss, Nina Winter.

Origin

COSMOlogic GmbH & Co. KG, Germany.

Version

TURBOMOLE 6.3.1, 6.1 & 6.0.1

Official Web Site

http://www.cosmologic.de

Brief Program Description

TURBOMOLE consists of a set of programs for carrying out DFT and ab initio MP2 calculations for closed- and open-shell molecules and evaluating magnetic and other molecular properties. It has a variety of built-in basis sets. The most important feature of TURBOMOLE is its ability to evaluate integrals very efficiently and thus achieve very fast execution times. This is done by using auxiliary basis sets for main row atoms and transition metals to approximate Coulomb potentials and is coined the RI method (ie. RIMP2, RIDFT).

The set of programs currently available are listed in the documentation. These support the evaluation of energies, gradients, second derivatives, a number of first-order properties and NMR chemical shieldings at the MP2 level. The program's capabilities are:

• Single point calculations

• Geometry optimisations

• Calculations of molecular properties

• Calculations involving solvent incorporation

• Effective Core Potentials

Note that MoleControl has not been implemented on Magellan.

For more information about the features in TURBOMOLE 6.3.1, please visit the Turbomole website at:

http://www.cosmologic.de

Areas of Application

• The program is especially well suited for large DFT and MP2 calculations which take advantage of the efficiency of the RI method provided.

• Calculation of spectroscopic properties of large molecules.

Implementation and Access

TURBOMOLE 6.3.1 is available on Magellan. This version runs in serial and in parallel. Access is via the $CHEM/runturbo63 command. The interactive scripts needed to set up the input files are available on Magellan, located in the $CHEM/turbomole6.3.1/TURBOMOLE/scripts directory.

The previous versions 6.1 and 6.0.1 are still available on Magellan, accessible via the $CHEM/runturbo61 and $CHEM/runturbo601 commands. The interactive scripts needed to set up the input files are available on Magellan, located in the $CHEM/turbomole6.1/TURBOMOLE/scripts and $CHEM/turbomole6.0.1/TURBOMOLE/scripts directories.

Machines

Available on Magellan.

Documentation

The TURBOMOLE User Manual is available from the TURBOMOLE web site, and also online in PostScript format in the directory $CHEM/doc/turbomole . Example structure files are provided in the directory $CHEM/doc/turbomole/structures . There is a Unix-style man page available containing information on the local implementation of TURBOMOLE, accessible by typing: man runturbo63 .

Literature References

References on the general background and methods used are given in the program manual.

Specialist Support

Dr Helen Tsui. Address: Department of Chemistry, Imperial College London, South Kensington, London SW7 2AZ. Tel: 020 7594 1220 Email: helen.tsui@imperial.ac.uk.

Program Restrictions and Comments

User must acknowledge the use of Turbomole using the following official citation format.

TURBOMOLE V6.3.1 2011, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007, TURBOMOLE GmbH, since 2007; available from http://www.turbomole.com.

Please refer to the Turbomole User's Manual for scientific publications that require proper citation of methods and procedures employed.