Q-Chem 4.0

Technical Information about Q-Chem

Ready for users on athena

Replace X where X is the number of processors

#!/bin/csh
#PBS -q para -l select=1:ncpus=
X:athena=True:mpiprocs=X
source /apps/qchem/set_qchem.csh
cd /user/m747g263/problemdir
qchem -np $NN < h2o.com > h2o.out