ORCA
ORCA is a multi-purpose quantum-chemical software package. It features a wide variety of methods ranging from semi-empirical methods to density functional theory to correlated single- and multi-reference wave-function based methods. Environmental as well as relativistic effects can be taken into account. ORCA is the leading software tool in the calculation of spectroscopic properties of open-shell molecules.
To use the ORCA module on the cluster, you must be a member of the orca usergroup. Access is only granted after accepting the ORCA End User License Agreement (EULA). To do so, register on the ORCA forum, log in once, and accept the EULA when prompted. Afterwards you will receive a confirmation email with the subject “Confirmation ORCA Registration”. Please contact IT-ServiceDesk and forward this confirmation email to request access.
Once 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
ORCA does not like NFS when running on multiple nodes. Thereby affecting both $HOME and $WORK. Instead please use $HPCWORK to run your simulation.
