MolPro

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Description

Molpro is a complete system of ab initio programs for molecular electronic structure calculations. As distinct from other commonly used quantum chemistry packages, 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.

License

The license of the MolPro version 2012.1 is:

  • bought by CERIT-SC Centre for academical use by any MetaCentrum user
  • restricted just to Brno locality
  • requires users to properly reference the used modules (see the program documentation)
  • module molpro-2008.1 -- MolPro version 2008.1; o utilize this program, you have to buy a licence, then scan this licence and send it to address meta@cesnet.cz

Usage

Upcoming modulesystem change alert!

Due to large number of applications and their versions it is not practical to keep them explicitly listed at our wiki pages. Therefore an upgrade of modulefiles is underway. A feature of this upgrade will be the existence of default module for every application. This default choice does not need version number and it will load some (usually latest) version.

You can test the new version now by adding a line

source /cvmfs/software.metacentrum.cz/modulefiles/5.1.0/loadmodules

to your script before loading a module. Then, you can list all versions of molpro and load default version of molpro as

module avail molpro/ # list available modules
module load molpro   # load (default) module


If you wish to keep up to the current system, it is still possible. Simply list all modules by

module avail molpro

and choose explicit version you want to use. Then run as

$ molpro inputfile.com
  • the program automatically detects the number of available processors/cores (for both parallel as well as distributed computations)
    • if necessary, the program automatically uses the MPI routines in order to perform distributed computation
  • to limit the number of processes/threads, use the -n and/or -t options -- see molpro -h or program documentation

Documentation

Available on-line on producer's webpage or locally in the program directory (/software/molpro-2012.1/molprop_2012_1_Linux_x86_64_i8/doc/).

Homepage

URL: http://www.molpro.net