Molpro

Quantum chemistry, especially ab initio

Description

MOLPRO is a system of ab initio programs for molecular electronic structure calculations. The emphasis is on highly accurate computations, with extensive treatment of the electron correlation problem through the multiconfiguration-reference CI, coupled cluster and associated methods.

Version

• MOLPRO 2010.1 (patchlevel 25) is installed on Vuori, Hippu1-2, Hippu3-4 (default version)
  
• MOLPRO 2009.1  (patchlevel 29 and 26) is installed on Vuori ,  Murska  and Hippu

• New features in 2010.1

Usage

The environment is set by the command:

module load molpro ("module avail molpro" 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:

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

Version 2010.1 has been compiled using maximum limits:


max atoms	200
max valence orbitals	300
max basis functions	2000
max states per symmetry	20
max state symmetries	16

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.

Vuori and Murska

The installation on Vuori and Murska also includes the mppx version for embarrassingly parallel computation of numerical gradients and Hessians.

Sample job file  job-molprop2010-vuori.job for Vuori. 
Submit the job with: 

sbatch  job-molprop2010-vuori.job

For disk intensive jobs it is recommended to use the local disks (if it fits). See the example job script, job-molprop2010-vuori_tmp.job

Sample job file  job-molprop2009-murska.job for Murska. 
Submit the job with: 

bsub < job-molprop2009-murska.job

For additional info and interactive usage on Vuori and Murska, do:

module load molpro

Serial runs

If you want to use the serial version, you have to submit a serial jobfile.

Vuori and Murska

Sample job files job-molpros2010-vuori.job,  job-molpros2009-murska.job

Hippu

The interactive enivronment is set by

module load molpro

Manual

The manual is available in different formats:

• PDF format
• HTML format
  

Additional information

Additional information can be found at the MOLPRO homepage. There is also a mailing list for MOLPRO users, the use of which is encouraged.

How to Quote Usage of MOLPRO

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.

MOLPRO, version 2010.1, a package of ab initio programs, H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. Schütz, P. Celani, 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, K. Pflüger, R. Pitzer, M. Reiher, T. Shiozaki, H. Stoll, A. J. Stone, R. Tarroni, T. Thorsteinsson, M. Wang, and A. Wolf, , see http://www.molpro.net.

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

Contacts

Please contact Nino Runeberg for further information.