Generating Cubes
The New Cube selection on the Cube Actions menu in the Surfaces and Contours dialog brings up the dialog in the figure below. It is used to generate new cubes from the electron density and other data in the checkpoint file. GaussView automatically invokes the CubeGen utility.
The Type popup selects the molecular property for which to generate a cube. For most selections, additional fields will appear to further specify the desired data. For example, in the figure below, the density matrix to use when generating the electrostatic potential cube can be selected. Similarly, for molecular orbitals, the specific orbital(s) to generate are indicated via additional fields.
The Generate Cubes Dialog
This dialog will generate the type of cube specified in the Type field. Here, we are generating a cube of the electrostatic potential computed from the SCF electron density (frozen core by default).
The Grid field is used to specify the density of the cube. Increased density brings increased computational requirements. Generally, the default setting of Coarse is adequate for most visualization purposes; Medium is adequate for most printing and presentation purposes. The equivalent number of points per “side” is indicated in the second field in this line for each of the Coarse, Medium, and Fine selections. Use the Custom item to specify a different value.
Clicking the Cubes Available list when the calculation finishes. You can view the job via the menu item or the equivalent button. Note: Cubes generated on the fly in this manner are not saved to disk unless you do so explicitly; otherwise, they will be lost when GaussView terminates.
button will generate the cube (as a background calculation) and exit the dialog. The new cube will appear in theThere are several items in the Type popup that allow you to transform one or more cubes: you can scale and square cubes and add or subtract two cubes. For example, if you wanted to display a difference density, you can load in the two cube files (e.g., the densities computed in the gas phase and in solution). Once they are loaded, you can create a new cube (via ) and then select Subtract Two Cubes from the Type menu.
This dialog creates a new cube that is the difference between corresponding values in the two source cubes.