Ada: Molpro

Introduction

Molpro is an ab initio quantum chemistry software for the study of molecular electronic structures. One of the defining features of Molpro is the high precision research in calculations of small molecules thanks to the very extensive treatment of electronic correlations (Multireference CI, Multiconfiguration SCF, Coupled Cluster, Full CI, etc.). Molpro also allows carrying out other types of calculations on much larger molecules, for example by using the functional density methods. Molpro was written by H.J. Werner of the University of Stuttgart Institute for Theoretical Chemistry and P.J. Knowles of Cardiff University, School of Chemistry. The authors of Molpro must be mentioned in any publications resulting from the use of one of the Molpro programmes (according to the reference in the user manual).

Availability

The following versions are available:

  • 2010.1
  • 2012.1 (default version)
    • max number of atoms = 200
    • max number of valence orbitals = 300
    • max number of basis functions = 2000
  • 2015.1

The parallel MPI version is installed.

Important: From 2015.1 version, Molpro is not compatible with the parallel environment and poe. It is necessary to use mpich environment.

Launching script

Here is an example of a launching script for a calculation executed in the WORKDIR for versions from 2015.1:

job.ll
# @ job_name         = Molpro
# @ wall_clock_limit = 1:00:00
# @ job_type         = mpich
# @ total_tasks      = 16
# @ environment = NTASKS=$(total_tasks)
# @ output           = $(job_name).$(jobid)
# @ error            = $(job_name).$(jobid)
# @ queue
 
### Module initialisation ###
module load molpro/2015.1
 
### Command echoes###
set -x
 
### Run the calculation ###
molpro -n $NTASKS h2o_vdz.test

Here is an example of a launching script for a calculation executed in the WORKDIR for versions prior to 2015.1:

job.ll
# @ job_name         = Molpro
# @ wall_clock_limit = 1:00:00
# @ job_type         = parallel
# @ total_tasks      = 16
# @ output           = $(job_name).$(jobid)
# @ error            = $(job_name).$(jobid)
# @ queue
 
### Module initialisation ###
module load molpro/2015.1
 
### Command echoes###
set -x
 
### Run the calculation ###
poe molpro h2o_vdz.test

Here is an example of a launching script for a calculation executed in the TMPDIR for versions from 2015.1:

job.ll
# @ job_name         = Molpro
# @ job_type         = mpich
# @ total_tasks      = 16
# @ environment = NTASKS=$(total_tasks)
# @ wall_clock_limit = 1:00:00
# @ output           = $(job_name).$(jobid)
# @ error            = $(job_name).$(jobid)
# @ queue
 
### Module initialisation ###
module load molpro/2015.1
 
### Command echoes ###
set -x
 
### Copy to the TMPDIR ###
cp ./* $TMPDIR
 
### Run the calculation ###
cd $TMPDIR
poe molpro h2o_vdz.test
 
### Copy to the submission folder ###
cd -
cp $TMPDIR/* .

Here is an example of a launching script for a calculation executed in the TMPDIR for versions from 2015.1:

job.ll
# @ job_name         = Molpro
# @ wall_clock_limit = 1:00:00
# @ job_type         = mpich
# @ total_tasks      = 16
# @ environment = NTASKS=$(total_tasks)
# @ output           = $(job_name).$(jobid)
# @ error            = $(job_name).$(jobid)
# @ queue
 
### Module initialisation ###
module load molpro/2015.1
 
### Command echoes ###
set -x
 
### Copy to the TMPDIR ###
cp ./* $TMPDIR
 
### Run the calculation ###
cd $TMPDIR
molpro -n $NTASKS h2o_vdz.test
 
### Copy to the submission folder ###
cd -
cp $TMPDIR/* .

Here is an example of a launching script for a calculation executed in the TMPDIR for versions prior to 2015.1:

job.ll
# @ job_name         = Molpro
# @ wall_clock_limit = 1:00:00
# @ job_type         = parallel
# @ total_tasks      = 16
# @ output           = $(job_name).$(jobid)
# @ error            = $(job_name).$(jobid)
# @ queue
 
### Module initialisation ###
module load molpro
 
### Command echoes ###
set -x
 
### Copy to the TMPDIR ###
cp ./* $TMPDIR
 
### Run the calculation ###
cd $TMPDIR
poe molpro h2o_vdz.test
 
### Copy to the submission folder ###
cd -
cp $TMPDIR/* .

Comment : If you wish a different name than the default name for the result file, you must indicate the option -o :
poe molpro h2o_vdz.test -o h2o_vdz.sortie (versions prior to 2015.1)
mpirun -np $NTASKS molpro h2o_vdz.test -o h2o_vdz.sortie (versions from 2015.1)

Documentation