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Molpro

module avail molpro/

Molpro is a complete 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.

Usage

The license of the Molpro version 2024.3.0 is:

  • freely available to all MetaCentrum users for academic use
  • module molpro/2024.3.0

The license of the Molpro version 2012.1 is:

  • freely available to all MetaCentrum users for academic use
  • restricted just to the Brno locality (PBS option :brno=True)
  • module molpro/2012.1

Other Molpro versions require a personal user license.

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