Access to the ORCA module is granted to users who have agreed to the ORCA EULA. Please contact IT-ServiceDesk with proof that you agreed to the EULA, e.g. the email you received upon registering on the ORCA forums.
After you have been added to the
orca group you can access the software in the following way:
module purge module load GCC/11.3.0 module load OpenMPI/4.1.4 module load ORCA/5.0.3
Available ORCA versions can be listed with
module spider ORCA. Specifying a version will list the needed modules:
module spider ORCA/5.0.3
Upon loading the ORCA module, the executable can be called with the environment variable
ORCA does not like NFS when running on multiple nodes. Thereby affecting both
$WORK. Instead please use
$HPCWORK to run your simulation.