Sie befinden sich im Service: RWTH High Performance Computing (Linux)




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.



  1. How to access the software
  2. Multi node jobs

How to access the software

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

Multi node jobs

ORCA does not like NFS when running on multiple nodes. Thereby affecting both $HOME and $WORK. Instead please use $HPCWORK to run your simulation.


zuletzt geändert am 18.09.2023

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Dieses Werk ist lizenziert unter einer Creative Commons Namensnennung - Weitergabe unter gleichen Bedingungen 3.0 Deutschland Lizenz