MOPAC - BNNLab/BN_Group_Wiki GitHub Wiki

The executable for MOPAC (open source) can be downloaded from: http://openmopac.net/Download_MOPAC_Executable_Step2.html

For running MOPAC on AIRE, you should download the Linux version without graphic interface at http://openmopac.net/mopac-23.1.2-linux.tar.gz

Once downloaded, this tar ball should be uploaded to ~\software\ on AIRE. Alternatively, you can login to AIRE and navigate to this folder, then download the file directly with:

wget http://openmopac.net/mopac-23.1.2-linux.tar.gz

You can unpack the file with

tar -xzvf mopac-23.1.2-linux.tar.gz

You may need to rename the new folder to 'mopac23'. After that, you should have access to ~\software\mopac23. Navigate to ~\software\mopac23\bin and you should find a file there under the name 'mopac'. To make it executable, use the command:

chmod +x mopac

Now you can call MOPAC with ~\software\mopac23\bin\mopac. The way to submit the job will be to use a .mop input file and a .sh file. The content of an example .sh file is below:

#!/bin/bash
#SBATCH -t 48:00:00

~/software/mopac23/bin/mopac MNDO_methylcyclohexane.mop > MNDO_methylcyclohexane.out

Once the .sh and .mop files are uploaded to the same folder. The job can be submitted with sbatch command as usual.

The output of the MOPAC calculations are stored in .out (general output) and .aux (thermodynamics and electronics output) files.