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.

Sending and preparing input files

You can use TmoleX 2.2 to create new inputs.

You can download and install TmoleX on your computers from the file in the software repository... Software Repository , within the Cosmologic directory.

You will need to organize your jobs in directories, a single job for a single directory.

Sending jobs via the queue system

Turbomole is only available on kimik2, but in any of the queues on that machine.

At the moment, to send jobs with turbomole, you cannot use the qs script, but have to use a script such as the following... Sample Script

then run that script as...

qsub script-name.sub

There is another page which gives details of how to modify the file to run on various queues and to specify the number of processors... Script HowTo

Defining environment variables and visualizing the output

In order to use the scripts that come with Turbomole, you need to add the following lines to your .bashrc...

export TURBODIR=/opt/COSMOlogic/TURBOMOLE_6.1

export PATH=$TURBODIR/scripts:$PATH

export PATH=$TURBODIR/bin/`sysname`:$PATH

There are several tools you can use to visualize the output, especially tm2molden which extracts relevant data and saves it in a format readable by molden.

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).