Editing 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

== Basic Turbomole operation ==

For information on exactly how Turbomole works, you can download the manuals from the Software repository [http://aliga.iciq.es/fsn Software Repository].

Turbomole runs using MPI, and so can be run in parallel over several nodes, depending on what you ask for.

== Sending and preparing input files ==

You can use the GUI [[TmoleX]] 2.2 to create new input files.

You can download and install TmoleX on your computers from the file in the software repository... [http://aliga.iciq.es/fsn 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... [[tmole.sub]]

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... 
[[tmole.sub 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.

== 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.

== 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).

== links ==

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

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