Pittsburgh Supercomputing Center 

Advancing the state-of-the-art in high-performance computing,
communications and data analytics.

MOLPRO Examples

Download the example files here.

Example of a single job

This example executes one MOLPRO job. Files include:

  • molpro.job, job file
  • fci.inp, input data
  • fci.out, MOLPRO output
  • fci.xml, a structured XML file, useful for automated post-processing of results, e.g., graphical rendering by the MolproView program.
  • molpro.out, standard output and error

Example of packing jobs

This example shows how to pack small jobs into one script. Files include:

  • packing.job, job file
  • fci.inp, input data
  • out1, MOLPRO output for first job
  • out1, MOLPRO output for second job
  • fci.xml, a structured XML file, useful for automated post-processing of results, e.g., graphical rendering by the MolproView program.
  • packing.out, standard output and error

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