JUSTUS2/Software/Turbomole

Name
module load	chem/turbomole
Availability	bwUniCluster
License	commerical
Citing	See Turbomole manual
Links	Homepage; Documentation
Graphical Interface	No (Yes, for generating input)

1 Description

Turbomole is a general purpose quantum chemistry software package for ab initio electronic structure calculations and provides:

• ground state calculations for methods such as Hartree-Fock, DFT, MP2, and CCSD(T);
• excited state calculations at different levels such as full RPA, TDDFT, CIS(D), CC2, an ADC(2);
• geometry optimizations, transition state searches, molecular dynamics calculations;
• property and spectra calculations such as IR, UV/VIS, Raman, and CD;
• approximations like RI to speed-up the calculations without introducing uncontrollable or unkown errors; as well as
• parallel versions (OpenMP, MPI and Global Arrays) for almost all kind of jobs.

For more information on Turbmole's features please visit http://www.turbomole-gmbh.com/program-overview.html.

2 Versions and Availability

A current list of the versions available on the bwUniCluster and bwForClusters can be obtained from the Cluster Information System: CIS Information on Turbomole

On the command line interface of any bwHPC cluster, a list of the available versions using

$ module avail chem/turbomole

3 Usage

3.1 Loading the module

You can load the default version of Turbomole with the command

$ module load chem/turbomole

The Module Turbomole does not depend on any other Module. Moreover, Turbomole provides its own libraries regarding OpenMP, MPI and Global Array based usage. If you wish to load a specific (older) version, you can do so using e.g.

$ module load chem/turbomole/6.5

to load the version 6.5

3.3 Disk Usage

By default, scratch files of Turbomole binaries are placed in the directory of Turbmole binary execution. Please do not run your Turbomole calculations in your $HOME or $WORK directory.

4 Examples

You can copy a simple MOAB example to your home directory and run it, using:

$ mkdir -vp ~/Turbomole-example/
$ cd ~/Turbomole-examples/
$ cp -r $TURBOMOLE_EXA_DIR/* ~/Turbmole-example/
$ msub bwUniCluster_turbomole_single-node_example.sh

The job example script bwUniCluster_turbomole_single-node_example.sh will be submitted to the quueing system. Once started on a compute node, all calculations will be done under an unique directory on the local filesystem of that particular compute node.

5 Version-Specific Information

For specific information about version X, see the information available via the module system with the command

$ module help chem/turbomole/X