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Molpro

Molpro

Description


Available

Version on CSC's Servers

  • Taito: 2015.1, 2012.1
  • (Taito-shell)


Usage

The environment is set by the command:

module load molpro-env/2015.1 ("module avail molpro-env" for a list of available versions)

In order to run MOLPRO you need to create an input file. See the manual for detailed instruction on how to prepare one. Examples can be found in the examples and testjobs directories:

  • /appl/chem/molpro/examples
  • /appl/chem/molpro/testjobs

 

Parallel runs

Many parts of MOLPRO have been parallelized. To run the program in parallel, you need to prepare a batch job file for parallel jobs and submit it. The file and procedure differs depending on architecture.
 

Sample job file job-molprop2015-taito.job for Taito

Submit the job with:

sbatch  job-molprop2015-taito.job

Small interactive serial jobs can be done in Taito-shell by first loading the molpro environment with:

module load molpro-env/2015.1

The interactive job can then be launched with:

molpro_no_srun.sh test.inp &

The script molpro_no_srun.sh can be used together with other command line options, see

https://www.molpro.net/info/2015.1/doc/manual/node7.html

 


Discipline

Chemistry

References

  • Scientific publications require proper citation of methods and procedures employed. All publications resulting from use of MOLPRO must acknowledge at least the following:

All publications resulting from use of this program must acknowledge the following two references.

H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby and M. Schütz, WIREs Comput Mol Sci 2, 242-253 (2012), doi: 10.1002/wcms.82

MOLPRO, version 2015.1, a package of ab initio programs, H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. Schütz, P. Celani, W. Györffy, D. Kats, T. Korona, R. Lindh, A. Mitrushenkov, G. Rauhut, K. R. Shamasundar, T. B. Adler, R. D. Amos, A. Bernhardsson, A. Berning, D. L. Cooper, M. J. O. Deegan, A. J. Dobbyn, F. Eckert, E. Goll, C. Hampel, A. Hesselmann, G. Hetzer, T. Hrenar, G. Jansen, C. Köppl, Y. Liu, A. W. Lloyd, R. A. Mata, A. J. May, S. J. McNicholas, W. Meyer, M. E. Mura, A. Nicklass, D. P. O'Neill, P. Palmieri, D. Peng, K. Pflüger, R. Pitzer, M. Reiher, T. Shiozaki, H. Stoll, A. J. Stone, R. Tarroni, T. Thorsteinsson, and M. Wang, , see http://www.molpro.net.

Some journals insist on a shorter list of authors; in such a case, the following should be used instead.

MOLPRO, version 2015.1, a package of ab initio programs, H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. Schütz, and others , see http://www.molpro.net.

Depending on how the programs are used, other references should also be cited. For instructions see the manual.

Licensing restrictions

  • You may use the Software exclusively for non-profit research purposes.
  • See the Licence Agreement for additional details


Support


Manual

The manual is available in different formats: