ORCA

#!/bin/bash

#SBATCH --account=<your-group>
#SBATCH --partition=std
#SBATCH --job-name=TestOrca
#SBATCH --nodes=1
#SBATCH --ntasks=32
#SBATCH --ntasks-per-node=32
#SBATCH --cpus-per-task=1
#SBATCH --time=01:00:00

module purge 
module use /opt/modulefiles/shared/mcs_mod
module load softwares/orca/5.0.4
ulimit -s unlimited

export ORCA=$(which orca)

$ORCA inputfile.inp "--bind-to core --verbose" > outputfile.out