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#!/bin/bash

#PBS -q cpu
#PBS -l select=4
#PBS -l place=pack

cd ${PBS_O_WORKDIR}

module load scientific/turbomole/7.7

export PARA_ARCH=MPI
export PARNODES=$(wc -lcat ${PBS_NODEFILE} | wc -l)
export PATH=$TURBODIR/bin/`sysname`:$PATH
export PERL_BADLANG=0
export TURBOTMPDIR=$TMPDIR

jobex -level scf -ri -c 50 -energy 6 -gcart 3