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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.


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
  • 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

Then run as

$ molpro
  • 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