Turbomole

TURBOMOLE is an ab initio computational chemistry program that implements various quantum chemistry algorithms. It is developed at the group of Prof. Reinhart Ahlrichs at the University of Karlsruhe.

Availability and Compatability

Turbomole is available on both Oakley and Glenn Clusters. The versions currently available at OSC are

VERSION GLENN OAKLEY
5.9.0 X  
5.9.1 X  
5.10.0 X  
6.0.0 X  
6.2 X  
6.3.1 X X

To use Turbomole's parallel computing capabilities on Glenn, load the parallel module with the "turbomole-parallel" prefix.

Usage

Access

Turbomole is available for use by all OSC users.

Setup

Use module avail to view available modules for a given machine. To load the appropriate Turbomole module, type:module load software-name.
For example: To select Turbomole version 6.3.1 on Oakley, type:module loadturbomole/6.3.1

Usage

First time users of Turbomole must sign the Turbomole license agreement form. It is available in Academic Agreement Forms or by clicking one of the following links: turbomole.pdf

To execute load a turbomole module; for serial programs, e.g.:

module load turbomole
<turbomole command>

for parallel programs, e.g.:

module load turbomole-parallel
<turbomole command>

Documentation

Recent Turbomole manuals are online at http://www.turbomole-gmbh.com/turbomole-manuals.html. The Turbomole 5.8.0 User's Manual is available online athttps://www.osc.edu/archive/manuals/Turbomole/html/DOK.html.

Supercomputer: 
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