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Gaussian 03
Gaussian 03 is a multipurpose electronic structure code that is traditionally associated with single molecule ab initio calculations. In reality, Gaussian can also now perform calculations on periodic structures and perform hybrid QM/MM calculations.
Both Argus Lab and Gabedit can be used to prepare Gaussian 03 input and visualise Gaussian 03 output. In order to animate calculated vibrational modes Gabedit must be used.
Documentation
The Gaussian documentation is maintained online on the Gaussian Inc. website.
Running
A Gaussian 03 job is submitted to the cluster queuing system using the g03sub command. For example:
g03sub -np 8 -q fat-medium.q catechol
This would submit a Gaussian 03 job to the fat-medium.q queue using 8 processors using the input in the file catechol.com. Note that the number of processors selected must match that %nproc directive in the Gaussian input. Note that Gaussian 03 only runs in serial or shared memory mode. Effectively, this means you can only select serial (1 processor), 4-processor (via a thin node) or 8-processor (via a fat node) jobs.
For more information on g03sub see the EaStCHEM Submission System User Guide.
Utilities
If you want to convert between Gaussian's default energy units and other more familiar ones either use the econv utility or look at our energy conversion table.
A number of utilities are provided for handling Gaussian 03 output files (*.log). Please look at the utilities page for more in-depth descriptions or use man <command name> on the clusters.
- econv
- Convert energies from one format to another. Can also read final energies from Gaussian 03 output.
- g03geom
Output the final system geometry from <logfile> in xyz or Gaussian 03 input format.
- g03occ
- Calculate the percentage MO occupancies by basis function and atom for all the MOs that are in the logfile.
Tips
- How to calclate MO percentage occupancies
- How to restart a calculation from a checkpoint file