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