ORCA

ORCA is an ab-initio quantum chemistry package.

Sample scripts for ORCA use are available in directory /opt/packages/examples/orca on Bridges-2.

Access to ORCA

To use ORCA on PSC systems, you must

Register with ORCA at https://orcaforum.kofo.mpg.de/
Submit the PSC ORCA request form and include a copy of your registration confirmation email.

You will be notified when your access to ORCA is ready.

To see what versions of ORCA are available and if there is more than one, which is the default, along with some help, type

module spider orca

To use ORCA, include a command like this in your batch script or interactive session to load the ORCA module: (note ‘module load’ is case-sensitive):

module load orca