To use molcas 7.4 - max 1cpu (working on parallel version)

add following lines to your .bashrc file

export MOLCAS=/apps/molcas74

To submit molcas job:

qsub your_script

Example of your_script

#!/bin/ksh

#$ -S /bin/ksh

#$ -cwd

#$ -e /dev/null

#$ -o /dev/null

#$ -pe smp 1

Project='ethylene72'

Home=$PWD

export MOLCASMEM=1800

export MOLCAS=/apps/molcas74

export PATH=/apps/bin:/apps/molcas74/bin:$PATH

WorkDir=/scratch/$USER/$Project

export Project WorkDir

print 'Start of job:' $Project

print 'Current directory:' $Home

print 'Scratch directory:' $WorkDir

trap 'exit' ERR

rm -fr $WorkDir

mkdir -p  $WorkDir

cd     $WorkDir

molcas  $Home/$Project.input >$Home/$Project.output

 cp $Project.geo.molden                        $Home/$Project.geo.molden

 cp $Project.freq.molden                       $Home/$Project.freq.molden

 cp *.molden $Home/.

cd -

#rm -r $WorkDir