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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.



Usage on Bridges-2

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