Gaussian requires membership in a specific POSIX group to function. Beforeyou can run Gaussian you will need to email mudoitrcss@missouri.edu tobe added to the group.
Gaussian 16 is the latest in the Gaussian series of programs. It providesstate-of-the-art capabilities for electronic structure modeling. Gaussian16 is licensed for a wide variety of computer systems. All versions ofGaussian 16 contain every scientific/modeling feature, and none imposesany artificial limitations on calculations other than your computingresources and patience.
- Software URL: http://gaussian.com/
- Documentation: http://gaussian.com/gaussian16/
Usage
GaussView 6 is the latest iteration of a graphical interface used with Gaussian. It aids in the creation of Gaussian input files, enables the user to run Gaussian calculations from a graphical interface without the need for using a command line instruction, and helps in the interpretation of Gaussian output (e.g., you can use it to plot. To Install GaussView: Analyze whether the system has automatically mounted the GaussView DVD, and if it has not, mount it. Change to the C shell, and set the g16root and mntpnt environment variables: $ /bin/csh% setenv mntpnt '/mnt/dvd' # Set to wherever CD is mounted.
To run this example you will need the following SBATCH file and input filein a folder called /data/${USER}/gauss_test.
Your results should look like this:
Gaussian Input File
Now create the SBATCH file using a text editor. In the example below thegauss_job.sh file assumes that h20.com has the path/data/${USER}/gauss_test/. You will want to make sure to replace theplaceholders X.Y in the module load gaussian/gaussian-X.Y line with thelatest version. If you want to receive the email notifications replaceuser@missouri.edu with your email address.
You will need to replace X.Y with the specific Gaussian module you wantto load
gauss_job.sh:
Gaussian input file
Now create the following Gaussian input file. The number of cores in the SBATCHfile (-n 4) must match the number of cores in the Gaussian input file (%NProcShared=4).You will also need a blank space at the end of the h20.com file for it to workin all cases.
h2o.com:
Be sure to have an empty line at the end of the file or you will receive anerror in the output file
Installation Of Gaussview 6 Download
Submitting the job
Once we have the SBATCH and Gaussian input files created we can start the test.
Installation Of Gaussview 630
Sample output
GaussView
From http://gaussian.com/gaussview6/.'GaussView 6 is the latest iteration of a graphicalinterface used with Gaussian. It aids in the creation of Gaussian input files,enables the user to run Gaussian calculations from a graphical interface withoutthe need for using a command line instruction, and helps in the interpretationof Gaussian output (e.g., you can use it to plot properties, animate vibrations,visualize computed spectra, etc.).'
To use GaussView, first load your chosen Gaussian module, then run gview.sh.In the following example, we will use gaussian/gaussian-16-A.03.
Command:
Output:
NOTE
Gaussview 6 Download
If you get a window that states 'OpenGL is not available', runexport USE_MESAGL=1 before running gview.sh