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