GaussView

Introduction

GaussView is a graphical interface used with Gaussian. It aids in the creation of Gaussian input files 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 see the GaussView website of the latest version.

Using GaussView

To load GaussView use the command

module load GaussView

which will also load Gaussian 16 as well. To run GaussView use the command

gaussview

(which may be different from other installations you have used). You may see a few warnings related to OpenGL (and some functionality of GaussView may not work).

Please note, that GaussView provides a graphical interface which means that X11-forwarding has to be enabled for your connection to the login node. This can be achieved with

ssh -X abcd1234@carl.hpc.uni-oldenburg.de

if you login from Linux system. If you are using Windows you should use MobaXterm to login which also allows X11-forwarding (unlike PuTTY).

Possible Problems with Gaussian 16 and GaussView 5

If you try to open output files which have been created by Gaussian 16 with GaussView 5, you will most likely run into some errors. This is caused by additional tables in the putput which werent present in Gaussin 09. The technical support of Gaussian is aware of this problem and gave us the following answer:

The outputs of G16 frequency calculations contain tables with electric field properties (polarizability, hyperpolarizability, etc.) that were not present in G09 output. This includes the addition of extra output summary at the end of the frequency calculation output together with the dipole orientation of the molecular coordinates. This has been fixed in GV 6.0.16, which parses the output correctly.

In the meantime, for these type of jobs, GaussView will be able to correctly open the checkpoint files or formatted checkpoint files. Alternatively, on your unix computer you may run the following one-line command:

sed 's/Dipole orientation:/Dipole orientation/' example.log > example-fixed.log

and the "example-fixed.log" file can be opened in GV 5. Alternatively, you can make the change with an editor on Windows.