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+======= Orca =======
+To run Orca, you should register at [[https://orcaforum.cec.mpg.de/]]. For now we are allowed to have Orca installed centrally in the SCC. This may change in the future!
+=====  Using ORCA  =====
+Load the following modules:
+<code>
+module load openmpi
+module load orca</code>
+\\
+For a serial job, create a jobscript like:
+<code>
+#!/bin/bash
+#SBATCH -p medium
+#SBATCH -n 1
+#SBATCH -t 1-00:00:00
+INPUTFILE=test.inp
+$ORCA_PATH/orca ${INPUTFILE}</code>
+\\
+This tells the batch system to submit the job to queue medium and require 1 processor for 24 hours.
+For parallel jobs, this needs a little trick, since orca can't run on shared filesystems like NFS, CVFS or FHGFS. We need to use /local as a local filesystem for the run:
+<code>
+#!/bin/bash
+#SBATCH -p medium
+#SBATCH -J ORCA
+#SBATCH -n 20
+#SBATCH -N 1
+#SBATCH -t 1-00:00:00
+#SBATCH --ntasks-per-node=20
+#SBATCH --signal=B:12@600
+#SBATCH -C local
+INPUTFILE=test.inp
+work=$PWD
+trap 'srun -n ${SLURM_JOB_NUM_NODES} --ntasks-per-node=1 cp -af ${TMP_LOCAL}/* ${work}/; exit 12' 12
+cp -af ${INPUTFILE} ${work}/*.gbw ${work}/*.pot ${TMP_LOCAL}/
+cd $TMP_LOCAL
+$ORCA_PATH/orca ${INPUTFILE} &
+wait
+srun -n ${SLURM_JOB_NUM_NODES} --ntasks-per-node=1 cp -af ${TMP_LOCAL}/* ${work}/ >/dev/null 2>&1
+</code>
+\\
+This tells the batch system to submit the job to partition medium and require 20 processors on one node for 24 hours. **Please make sure that your input file in this case (-n 20) contains the line '%pal nprocs 20 end' (without quotes)!** '%pal nprocs 20 end' must equal the number of processes you reserve with the '-n' option.
+Save the script as myjob.job, for example, and submit with
+<code>
+sbatch myjob.job</code>