From Gaussian 09 Home Page: Gaussian 09 is a connected series of programs for performing semi-empirical, density functional theory and ab initio molecular orbital calculations.
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gaussiangroup (upon request approval)
Running Gaussian on CIRCE
The Gaussian user guide is essential to understanding the application and making the most of it. The guide and this page should help you to get started with your simulations. Please refer to the Documentation section for a link to the guide.
- Note on CIRCE: Make sure to run your jobs from your $WORK directory!
- Note: Scripts are provided as examples only. Your SLURM executables, tools, and options may vary from the example below. For help on submitting jobs to the queue, see our SLURM User’s Guide.
- The script below (for testing, name it “gaussian-test.sh”) can be copied into your job directory (the folder with your input files) and modified so that you can submit batch processes to the queue.
#!/bin/bash # #SBATCH --comment=gaussian-test #SBATCH --ntasks=2 #SBATCH --job-name=gaussian-test #SBATCH --export=MODEL=input.com #SBATCH --output=output.%j.gaussian-test #### SLURM 2 processor Gaussian test module purge module add apps/gaussian/09b01_em64t g09 < $MODEL
Next, you can change to your job’s directory, and run the sbatch command to submit the job:
[user@login0 ~]$ cd my/jobdir [user@login0 jobdir]$ sbatch ./gaussian-test.sh
- You can view the status of your job with the “squeue -u <username>” command
Home Page, User Guides, and Manuals
- Gaussian 09 Home Page
- Gaussian 09 Documentation
Benchmarks, Known Tests, Examples, Tutorials, and Other Resources
- Gaussian 09 Known Tests
More Job Information
See the following for more detailed job submission information:
Report bugs with Gaussian to the IT Help Desk: email@example.com