DIRAC

DIRAC is a molecular modelling tool. The University has a site licence for DIRAC, but there are some conditions attached.

Terms of Use

This is an excerpt from the full DIRAC licence.

  • This code is provided only for research activities whose primary results are destined for publication in the open literature. Results obtained with the code may not be used for proprietary purposes, and no fee may be charged for the use of the program or any part of the program. If the site is also accessed by commercial users, they are to be informed about this.
  • Any published work arising from use of the Dirac program must acknowledge the program with an appropriate citation. A suitable text for release DIRAC10 would be:
    "DIRAC, a relativistic ab initio electronic structure program, Release DIRAC10 (2010), written by T. Saue, L. Visscher, and H. J. Aa. Jensen, with new contributions from R. Bast, K. G. Dyall, U. Ekström, E. Eliav, T. Enevoldsen, T. Fleig, A. S. P. Gomes, J. Henriksson, M. Ilias, Ch. R. Jacob, S. Knecht, H. S. Nataraj, P. Norman, J. Olsen, M. Pernpointner, K. Ruud, B. Schimmelpfennig, J. Sikkema, A. Thorvaldsen, J. Thyssen, S. Villaume, and S. Yamamoto (see http://dirac.chem.vu.nl)"

Submitting DIRAC Jobs

Here is an example submission script which runs DIRAC against the molecule file example.mol and input file example.inp using 24 cores (eight cores on three nodes) with an eight hour walltime:

#!/bin/bash

#PBS -N DIRAC
#PBS -l walltime=08:00:00
#PBS -l nodes=3:ppn=8
#PBS -l vmem=8g

# Load the DIRAC module
module load dirac

cd $PBS_O_WORKDIR

# Start DIRAC via pam
pam -no-exe-copy -mem 200 example.mol example.inp

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