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
