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Overview

Turbomole is a package for ab initio Electronic Structure Calculations. Turbomole features include:

  • semi-direct algorithms with adjustable main memory and disk space requirements
  • full use of all point groups
  • efficient integral evaluation
  • stable and accurate grids for numerical integration
  • low memory and disk space requirements
  • implementation of the very efficient RI technique (DFT, SCF, MP2, CC2)

Turbomole is distributed through Karlsruhe univeristy.

Versions

  • 7.2 (Installed July 2017)
  • 7.2.1 (installed Nov 2017)

Usage

To use turbomole, load the turbomole module with the command

$ module load turbomole/7.2

See here for more information about modules.

Here is an example of running a turbomole input deck under the PBS queueing system. The jobscript is called turbomole_job.sh and will run an input deck on 2 processors requiring 1Gb of memory, and 2Gb of scratch area for integrals and temporary files. Turbomole consists of a number of PROGRAM binaries of which ridft rdgrad dscf grad mpgrad ricc2 can be run using parallel MPI, and dscf ricc2 run using parallel SMP.


To use the parallel MPI version the PARA_ARCH environment variable must be set to MPI; to use the parallel SMP version the PARA_ARCH environment variable must be set to SMP.

Since Turbomole 7 ridft rdgrad no longer runs under parallel MPI and needs PARA_ARCH=SMP and TM_PAR_FORK=on.

#!/bin/bash

#PBS -l ncpus=2
#PBS -l walltime=24:00:00
#PBS -l mem=1Gb
#PBS -l jobfs=2gb
#PBS -l software=turbomole
#PBS -l wd

export PARA_ARCH=SMP

# Load module, always specify version number.
module load turbomole/7.2.1

# Must include `#PBS -l storage=scratch/ab12+gdata/yz98` if the job
# needs access to `/scratch/ab12/` and `/g/data/yz98/`. Details on:
# https://opus.nci.org.au/display/Help/PBS+Directives+Explained

PROGRAM > OUTPUT

To submit the job to the PBS queueing system, issue the command

$ qsub turbomole_job.sh

License

The Turbomole licence is for a compute centre serving nationwide universities. If you are a member of an Australian university and would like to use Turbomole please request membership of the Turbomole software group.