====== Gaussian / GaussView ======

> Gaussian 16 is the latest in the Gaussian series of programs. It provides state-of-the-art capabilities for electronic structure modeling. Gaussian 16 is licensed for a wide variety of computer systems. All versions of Gaussian 16 contain every scientific/modeling feature, and none imposes any artificial limitations on calculations other than your computing resources and patience.

> 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 properties, animate vibrations, visualize computed spectra, etc.).

   * For more information about Gaussian: https://gaussian.com/gaussian16/
   * For more information about GaussView: https://gaussian.com/gaussview6/

<WRAP round box tip>
**Gaussian Licensing**

//Gaussian// and //GaussView// are funded by academic staff within SAgE, but the software is available for all users of Comet. This is an academic license and therefore the software must not be used for commercial purposes.
</WRAP>

----

===== Gaussian Temporary Folder =====

During runtime Gaussian uses a //temporary// folder for ephemeral files (see https://gaussian.com/running/). We recommend controlling where this folder is created by setting the ''GAUSS_SCRDIR'' variable in your shell or ''sbatch'' scripts //before// you run Gaussian:

<code lang=bash>
export GAUSS_SCRDIR=/scratch/gaussian_$USER
</code>

<WRAP round box important>
**Important!**

If you use the above variable it will ensure that you have a unique temporary directory that will not clash with any other users on the same compute node. You risk trying to write to other users' temporary directories if you //leave this unset//, or use the //default// (which is ''/scratch/gaussian'').
</WRAP>
----
===== Gaussian =====

Gaussian runs from a command line environment and should be submitted via Slurm sbatch job for computational tasks. //Do not// run heavy processing tasks on the Comet login nodes.

**Load Gaussian module:**

<code lang=bash>
$ module load Gaussian
</code>

**Run Gaussian:**

<code lang=bash>
$ g16 <inputfile>
</code>

----
===== GaussView =====

GaussView is an X11 / GUI application and should be run using our [[advanced:software:x11|Linux X11 Desktop]] environment using the [[advanced:interactive|Open OnDemand]] service. We do **not** recommend running applications using SSH+X11 on the login nodes as this causes unnecessary load for other users.

With the Linux VNC Desktop session open...

{{:advanced:software:ood_desktop.png?600|}}

Open the Terminal application...

{{:advanced:software:ood_desktop_launch_terminal.png?600|}}

In the terminal, load the ''GaussianView'' module, and then run ''gview.sh''...

<code lang=bash>
$ module load GaussianView
$ gview.sh
</code>

{{:advanced:software:gview_terminal.jpg?600|}}

GaussView should start, and you will see the normal application windows...

{{:advanced:software:gview.jpg?1000|}}

When finished, close the application, terminal and use the Linux desktop Application menu to **Exit** and **Logout**.

----

[[:advanced:software|Back to Software]]