Surfaces and Contours

The Results=>Surfaces/Contours menu item opens the GaussView Surfaces and Contours dialog (illustrated below). It allows you to display various chemical data in three dimensions. The volumetric data may be generated from a Gaussian checkpoint file or be read in from a cube file. Note that there are two steps involved in actually displaying a surface:

This dialog allows you to select cubes for display as surfaces and/or contours and also to manipulate currently displayed surfaces and contours.

d_surface.tif
The Surfaces and Contours Dialog

The three areas of the dialog control cubes (sets of volumetric data such as molecular orbitals and electron densities), surfaces (three-dimensional plots of cube data superimposed on the molecule display), and contours (cube data projected to a plane).

Cubes

The Cube Actions menu contains the following items:

Visualizing Volumetric Data

The New … items on the Surface Actions and Contour Actions menus apply to the currently selected cube. The other items apply to the current surface/contour (i.e., the one in the current View window).

The checkboxes at the bottom of the dialog apply to both surfaces and contours:

Surfaces

The Surface Actions menu contains the following items:

The |Isovalue| for new surfaces fields below the surfaces list control the characteristics of the generated surface. Modifying their values will apply to subsequently generated surfaces but will not affect existing ones. Generally, the values should not be changed. Note: Comparing surfaces from different molecules that used different isovalues is usually misleading.

Contours

The Contour Actions menu contains the following items: