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#/bin/bash
#PBS -q cpu
#PBS -l ncpus=8
cd ${PBS_O_WORKDIR}
module load scientific/sharc/3.0.1-gnu
export GAUSSIAN="/apps/scientific/gaussian/16-C01/g16"
export SCRADIR="${PBS_O_WORKDIR}/scratch"
sed -i "s,ncpu .*,ncpu ${NCPUS}," QM/GAUSSIAN.resources
sharc-run sharc.x input |
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