TURBOMOLE

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TURBOMOLE is a powerful general purpose Quantum Chemistry (QC) program package for ab initio Electronic Structure Calculations. Originally TURBOMOLE is a development of the University of Karlsruhe and of the Forschungszentrum Karlsruhe GmbH. Since June 2007 TURBOMOLE is developed and its rights are held by Turbomole GmbH.

The philosophy behind the development of the code was, and still is, its usefulness for applications: “Applications to molecules with more than 100 atoms -of all kinds- are mainly carried out in connection with experiments to check, correct and to predict properties of molecules and their existence.” (Prof. Ahlrichs, 1999)

Presently TURBOMOLE is one of the fastest and most stable codes available for standard quantum chemical applications (Hartree-Fock, DFT, MP2, Coupled Cluster, TDDFT, ...). Unlike many other programs, the main focus in the development of TURBOMOLE has not been to implement all new methods and functionals, but to provide a fast and stable code which is able to treat molecules of industrial relevance at reasonable time and memory requirements. Especially the RI-DFT method often saves a factor 10 in CPU-time compared with many other QM programs. TURBOMOLE runs under LINUX, several UNIX variants, Windows, and MacOS in serial and parallel mode.

extracted from: http://www.cosmologic.de/index.php?cosId=3010&crId=3

links

http://www.turbomole-gmbh.com/

http://www.turbomole-gmbh.com/program-overview.html

COSMO batch file calculations

with the script calculate, which is able run jobs at the levels mainly needed for COSMOtherm on a given batch of input coordinates. Please unpack the file and read the documentation (included as pdf file). calculate can be installed independently to Turbomole to any arbitrary directory, but it requires an already installed version of Turbomole at run time.

TmoleX, the GUI for Turbomole

TmoleX 2.2 for Linux which includes the serial version of Turbomole by default can be copied:

       Tmolex2.2_Linux.sh

To install it, please make sure that the file permissions are set to executable (chmod a+x Tmolex2.2_Linux.sh) and run it as usual user to start the graphical installation procedure. A free client version of TmoleX for Windows and MacOS which can be used on desktop machines to run remote jobs on Linux/Unix machines can be obtained from our web site: http://www.cosmologic.de/tmolex-client

MoleControl

contains a work flow environment for Turbomole calculations that has been written by and is used at BASF, who kindly decided to provide this Python environment to the Turbomole community. This very powerful tool is not just another way to generate input files and start jobs. It also offers the functionality of programmable input files in form of Python scripts. In addition it comes with an own job scheduler and the possibility to submit jobs to queuing systems automatically (currently just Sun GridEngine).