VRML Plot of a
Gaussian Output Structure

Brian T. Luke, Ph.D.

[email protected]
To generate a VRML plot of a Gaussian output structure, you need to type in the name of this output file in the top box and make sure that Gaussian Output is selected as the Format. In this example, the supplied output file Si2H2b.out is used. Therefore, the initial VRMol window will look like this.

Once this is entered, you should click on the [Apply] button. Another dialog window appears asking you for the type of plot you want. Your choices are

  1. Ball and Stick
  2. CPK
  3. Rods

In this example we will construct a Rods plot. This option should be selected from the pull-down menu so that the window looks like the following:

When you click the [Apply] button, VRMol writes the file Si2H2b.out.Rods.wrl to disk. If you had selected Ball and Stick or CPK plot, VRMol would have created Si2H2b.out.B-S.wrl or Si2H2b.out.CPK.wrl, respectively.

To see this VRML image from a browser that supports a VRML Plug-in, simply click on Si2H2b.out.Rods.wrl.

Unfortunately, browsers under AIX do not support such a plug-in, and you will have to examine this structure using another product. A few are available, and for ease of use I would recommend an older viewer called VRWeb. For further information, please consult Installing and Using VRWeb.

� 1999 Brian T. Luke, Ph.D.