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GaussView

General
The GaussView 3.09 (or GView) program is available to users at NSC. GView is an advanced molecular builder and visualization program. GView is not linked to the batch queue system and job submission through the graphical user interface (GUI) is therefore not possible, instead save molecular structure as Gaussian input file and submit as usual.

Manual
The printed GaussView User's Reference is available for order [here]. A list of features in GView is available on the Gaussian homepage [here]. Built-in help is available in GView.

Essentials
GView needs no input. Upon start the GView interface consists of two windows: (i) the Control Panel and (ii) the View Window. The Control Panel consists of a menu bar, a tool bar, and a current fragment view. The View Window holds the current view of the molecule.

Get help
In the menu bar of the Control Panel, choose: "Help ==> GaussView Help"

Visualize Gaussian output files
In the menu bar of the Control Panel, choose: "File ==> Open"

Visualize an electron orbital density

  1. Create a formatted checkpoint file in your Gaussian calculation with "fchk=all" in the input file. The command line in the input file should read something like:
    #P HF/cc-pVDZ fchk=all
    
    After program completion a file Test.FChk is available.
  2. Generate a cube file of highest occupied molecular orbital (using 80x80x80 gridpoints) with the command
    cubegen 0 mo=homo Test.FChk homo.cube 80 h
    
  3. In the menu bar of GaussView Control Panel, choose: "File ==> Open" and open the cube file "homo.cube".
  4. Choose "Results ==> Surfaces" and a new window will open in which you choose "Surface Actions ==> New Surface" and the iso-density surface will appear in the View Window.

Create Gaussian input file for pyrazine

  1. In the toolbar of the Control Panel, click on the Ring Fragment (top line, second tool).
  2. Click on Current Fragment box and select pyrazine.
  3. Move pointer to View Window and click.
  4. Choose: File ==> Save, and save a Gaussian input file.

Start GView by executing

/software/testing/gview/3.09/bin/gview
Odds and Ends:
  • A warning message appears on start of GView: "Failed to locate Gaussian scratch directory". Ignore and click "OK".





Page last modified: 2012-01-13 13:50
For more information contact us at info@nsc.liu.se.