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#!/bin/bash
#PBS -q cpu
#PBS -l ncpus=4
cd ${PBS_O_WORKDIR}
module load scientific/turbomole/7.7
export PARA_ARCH=SMP
export PARNODES=$OMP_NUM_THREADS
export PATH=$TURBODIR/bin/`sysname`:$PATH
export PERL_BADLANG=0
jobex -level scf -ri -c 50 -energy 6 -gcart 3 |
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