Overview

Molpro quantum chemistry package, is a complete system of ab initio programs for molecular electronic structure calculations. More information can be found on the official website Molpro websitewhich also contains full user manual.

Setting up the license

Molpro is available for users that have access to a departmental license, and so users must set up the license before running the software. The details of the license should be obtained from your departmental IT staff or the relevant member of staff in your department/faculty. These details need to be kept in a “token” file in your home directory. To do this use the following steps:

$ mkdir $HOME/.molpro$ echo "license_details"  > $HOME/.molpro/token

where license_details are the details obtained from your department.Alternatively, the license can be set up using the environmental variable $MOLPRO_KEY by using the command below, either in your scripts or on the command line :

export MOLPRO_KEY='license_details'

 Running Molpro

To set up the environment load the Molpro module via:

$ module add molpro

A job can be submitted via the command qsub molpro_example.sh, where an example scriptmolpro_example.sh contains:

#$ -l h_rt=2:0:0#$ -l h_vmem=2G#$ -V#$ -cwdmolpro -d /nobackup/your/scratch/directory <other_molpro_arguments> <molpro_input_file>

 

Important note on scratch files

Molpro writes a larges amount of temporary or scratch files. By default these are written to/scratch directory on compute nodes. The /scratch directories are usually fairly small and will fill up quickly causing jobs to fail. To avoid these failures you need to change the location of the scratch files, to your directory on You can redirect these scratch files to your directory on the high speed filesystem /nobackup, using the -d switch to Molpro. For example:

molpro -d /nobackup/your/scratch/directory <molpro_input>

 

Licensing and other Systems that have Molpro
  1. The full text of the full text of the license can found in the file specified by the output of the command:
    •   $ module help molpro
  2. versions available can be listed by running the command module avail molpro, to search within centrally available software and your parent institutional module, or module find molpro to search all institutional modules. Currently, the version available is version 2010.1.26.
  3. Molpro is also known to be installed on the HPC facility at the University of Leeds.