Molpro is a comprehensive system of ab initio programs for advanced molecular electronic structure calculations, designed and maintained by H.-J. Werner and P. J. Knowles, and containing contributions from many other authors.
Molpro 2015.1.22 can be activated using the module file:
module load apps/molpro/2015.1.22/binary
The Molpro executable is
Important note: Only licensed users of Molpro are entitled to use the code; refer to Molpro’s website for license details: http://www.molpro.net/info/products.php?portal=visitor&choice=Licence+types. Access to Molpro on ShARC is restricted to members of the unix group
To be added to this group, please contact
firstname.lastname@example.org and provide evidence of your eligibility to use Molpro.
Users are encouraged to write their own batch submission scripts. The following is an example batch submission script,
my_job.sh, to run
molpro and which is submitted to the queue by typing
#!/bin/bash #$ -cwd #$ -l h_rt=00:30:00 #$ -l rmem=2G #$ -pe mpi 4 module load apps/molpro/2015.1.22/binary molpro -n 4 my_input.inp
The script requests 4 cores using the Open MPI parallel environment
mpi with a runtime of 30 mins and 2 GB of real memory per core. The Molpro input file is
Molpro 2015.1.22 was installed as a binary installation using the
the module file is
The Molpro 2015.1.22 installation was tested by running a batch job using the
my_job.sh batch script, above, and an example input file from Molpro’s quick-start website (http://www.molpro.net/info/2015.1/doc/quickstart/index.html).