Version on CSC's Servers
- Taito: 2015.1, 2012.1
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 thefor detailed instruction on how to prepare one. Examples can be found in the examples and testjobs directories:
Parallel runsMany 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 filefor Taito
Submit the job with:
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 &
molpro_no_srun.sh can be used together with other command line options, see
- 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.
Depending on how the programs are used, other references should also be cited. For instructions see the.
- You may use the Software exclusively for non-profit research purposes.
- See the Licence Agreement for additional details
The manual is available in different formats:
Additional information can be found at the. There is also a for MOLPRO users, the use of which is encouraged.