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.
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 load CHEMISTRY module load orca