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 (firstname.lastname@example.org) 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.