Molpro

Introduction

Molpro is a complete system of ab initio programs for molecular electronic structure calculations.  The emphasis is on highly accurate computations, with computationally efficient and extensive treatments of electron correlation. The Molpro program offers multiconfiguration SCF, multireference CI, coupled-cluster routines, local electron correlation methods, and a wide range of supporting features. Additional information can be found at the Molpro website.

Availability & Restrictions

Access requires being added to the molpro group.
Contact oschelp@osc.edu to request to be added.

Molpro is available on the Oakley cluster only.

Version

VERSION GLENN OAKLEY
2012.1.13   X*

* - Default Version

Usage

Location

The root of the Molpro directory tree is /usr/local/molpro/

Execution

Molpro usage is controlled via modules. Load one of the Molpro modulefiles at the command line, in your shell initialization script, or in your batch scripts, for example:

module load molpro  

Batch Script Example

After loading the module, Molpro can be used interactively or non-interactively. However, Molpro is most commonly used by submitting a non-interactive batch script, such as the one below. This script and its output can be found in the directory /nfs/10/srb/workshops/compchem/molpro/

# Molpro Example Batch Script for Oakley
#PBS -N h2o.oakley
#PBS -j oe 
#PBS -m ae
#PBS -M srb@osc.edu
#PBS -l walltime=0:02:00
#PBS -l nodes=1:ppn=1
#PBS -S /bin/sh
# Use TMPDIR for best performance.
cd $TMPDIR
# Create the Molpro input file.
INPUT=h2o
cat << EOF > $INPUT.com
***,water    HF   6-31G*   Single point energy

geometry={
O  -0.464   0.177   0.0
H  -0.464   1.137   0.0
H   0.441  -0.143   0.0
}

cartesian
basis=6-31g*

hf

EOF
# Run Molpro.
module load molpro
molpro ./$INPUT.com
ls -al
# PBS_O_WORKDIR refers to the directory from which the job was submitted.
cp -p $INPUT.* $PBS_O_WORKDIR
cat $INPUT.out 

Further Reading

General documentation is available from the Molpro Home Page and in the local machine directories.

Supercomputer: 
Service: