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 firstname.lastname@example.org.
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.
|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.