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.

Availability

  • module molpro-2012.1 -- MolPro version 2012.1; compiled with OpenMPI, OpenMP and Intel MKL support.
  • 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
  • module molpro refers to the newest available version

Use

Load the module and run the computation:

$ module add molpro
$ 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/).

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)

Supported platforms

Linux

Program administrator

Tom Rebok meta@cesnet.cz

Homepage

URL: http://www.molpro.net