Surfaces and Contours
The 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:
- Obtaining a cube by generating it or reading it in.
- Generating the actual surface or contour for
display.
This dialog allows you to select cubes for display as surfaces
and/or contours and also to manipulate currently displayed surfaces and
contours.

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:
- : Opens the Generate Cube dialogue, which allows you to choose
which type of cube you wish to create for the file and specify its
properties. The new cube is then added to the list of available cubes
from which surfaces and contours are generated.
- : Read in cube
data from an external file. The cube may have been saved earlier from
GaussView or generated independently by the cubegen utility.
- : Allows you to
save a cube for later use.
- : Remove an
item from the list. If the cube was loaded from an external file or
saved, the file is unaffected. If the cube was generated during this
session and not saved, the data is discarded and must be regenerated
for future viewing.
Visualizing Volumetric Data
The … 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:
- Add views for new surfaces/contours:
- Apply actions to molecule group:
Surfaces
The Surface Actions menu contains the
following items:
- : Generates a
new surface from the currently selected cube and adds it to the list of
available surfaces to view.
- :
Opens the Surface Mapping dialogue, which
allows you to decide which type of surface to generate and from which
cube to generate it. The surface generated is a scaled heat map of the
specified properties. After being created, it is added to the list of
surfaces that can be displayed.
- : Reveals a
hidden surface.
- : Hides a
surface.
- : Removes
a surface from the list of surfaces that can be displayed. To view it
again, it must be generated again.
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:
- : Opens the Generate Contours window. This is used to create a
new contour.
- : Reveals a
hidden contour.
- : Hides a
contour.
- : Removes
a contour from the list of contours that can be displayed. To view it
again, it must be generated again.