Pittsburgh Supercomputing Center 

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Gaussian Example Files

Note: you will probably need to edit the job script for it to run succesfully.  Some things that may need to change:  your file names may be different;  your files may be stored in a different directory structure;  your job might need more time to complete; your job may require more or fewer cpus.  There may be others.

Be sure to tailor the script to suit your situation before submitting a job.  If you don't,  you may use up some of your allocation on a job that fails. If you have any questions, please contact remarks@psc.edu.

 

There are two example jobs for Gaussian.

 

Water geometry optimization

The first example is a simple geometry optimization of water. In addition to the job log file and the standard output and error file, it produces a binary checkpoint file. You must save this file to use as input for the second example.

Files include:

water_opt.bl.job, PBS job script View  
water_opt.dat, input data file View  
water_opt.bl.log, Gaussian output log file View  
water_opt.bl.out, standard output and error file View  

Water frequency calculation

The second example is a frequency calculation using the geometry job results. In addition to its input data file, it requires the checkpoint file from the geometry optimization job.

Files include:

water_freq.bl.job, PBS job script View  
water_freq.bl.dat, input data file View  
water_freq.bl.log, Gaussian output log file View  
water_freq.bl.out, standard output and error file View