QChem

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The Q-Chem 5.1 quantum chemistry package is available for use in the TheoChem cluster. For more details information on how to create a Q-Chem input, please refer to its manual The current version in the cluster is multithread.

In order to run Q-Chem in your account, follow the instructions.


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

2. Copy the file qctheochem-sumbit.sh to your personal /bin/ folder. If you do not have permissions to copy the file, please contact Luis Suarez (l.e.aguilar.suarez@rug.nl) to get a copy of it.

3. The script you have copied will allow you to run Q-Chem. Suggestion: create an alias in your .bash_profile since the script runs as "sh qctheochem-submit.sh"

4. Once you have created the alias, go to the folder containing the input you want to run.

5. The structure of the script is:

sh qctheochem-submit.sh input_file_name output_file_name name_of_the_queue number_of_threads

or in case you have created an alias:

alias input_file_name output_file_name name_of_the_queue number_of_threads

6. Please note the spaces between the instructions.

7. Now, enjoy your calculations with Q-Chem.

8. If you encounter any problems or difficulties, please contact Luis Suarez.