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The ORCA electronic structure package (version 4.1.1) is available for use in the TheoChem Cluster. Relevant information about the methods implemented as well as examples of inputs and outputs files can be found in the manual which comes with the distribution (https://orcaforum.kofo.mpg.de/app.php/portal).

In order to run ORCA in your account, follow the instructions.

1. Go to directory /cm/shared/apps/orca

2. Copy the file orca-submit.sh to your personal /bin/ folder. If you do not have permissions to copy the file, please contact Edison Salazar (e.x.salazar.quezada@rug.nl) to get a copy of it.

3. The script you have copied will allow you to run ORCA.

4. The structure of the script is:

orca-submit.sh input_file_name output_file_name name_of_the_queue number_of_threads

5. Please note the spaces between the instructions.

6. Now, enjoy your calculations with ORCA.

7. If you encounter any problems or difficulties, please contact Edison Salazar.