Orca

Overview

Orca is an ab initio, DFT and semiempirical SCF-MO package for quantum chemistry with specific emphasis on spectroscopic properties of open-shell molecules.

Restrictions on use/License information

All users of the software must individually register and agree to the End User License Agreement (EULA), for which we also provide some guidance below. To do this you must

• • register on the ORCA Forum
  • You will then receive an email asking you to activate your account.
  • Once you have activated your account and have logged into the forum for the first time, you will be presented with the EULA.
  • You will need to read and agree (bottom of the page) to the EULA
  • Once you have agreed to the policy, you will be automatically sent an email confirming that you have agreed to the EULA. Forward this email to its-ri-team@manchester.ac.ukwhen you ask for access to ORCA.<\li>
  • Sending confirmation that you have registered only for the forum is not sufficient for us to grant you access to ORCA on the CSF.
  • Sending a copy of just the EULA is not sufficient.
  • EULA confirmation emails issued prior to July 2021 cannot be accepted as they cover older versions of the software.

Versions installed

Set up procedure on submit node

To access the software, you must first load the module with:

module load orca/4.2.1

Running the application

Running ORCA jobs on HTCondor is simply a matter of submitting the job file with a suitable submit file.

Universe = vanilla

Requirements = (Target.Opsys == "LINUX" && Target.Arch == "X86_64" && <HTCondor ClassAd>=?=True)
Request_Memory = 1000

Log = orca.log
Output = orca.out
Error = orca.error
Notification = Error

Should_Transfer_Files = Yes
When_To_Transfer_Output = ON_EXIT

Executable = <wrapper_script>.sh
Transfer_Executable = True
Arguments = <orca_job>.inp
Transfer_Input_Files = <orca_job>.inp

Queue

If your submit file is called submit.txt then your job can be submitted using the command condor_submit submit.txt.