Q-Chem4.4.1 was installed. System: gwacsg Example of a script: [username@greatwave:~] vi qchem.sh #!/bin/sh #------ pjsub option --------# #PJM -L rscunit=gwacsg #PJM -L rscgrp=qchem #PJM -L vnode=1 #PJM -L vnode-core=12 #PJM -L elapse=1:00:00 #PJM -g Q99999 #PJM -j #------- Program execution -------# module load qchem qchem -nt 12 infile outfile How to submit: [username@greatwave]$ pjsub qchem.sh [INFO] PJM 0000 pjsub Job 12345 submitted.