It allows you to display various chemical data in three dimensions. The Results=>Surfaces/Contours menu item opens the GaussView Surfaces and Contours dialog (see Figure 86). This preference panel specifies how atomic charge results are visualized, using the same options as in the Charge Distribution dialog. Clicking Close will cause the atomic charges display to be retained, while clicking Cancel will return the View window to its normal state.ĭefaults for the items in the Display Atomic Charges dialog can be set with the Charge Distribution Preferences panel (see Figure 85).įigure 85. The buttons at the bottom of the Display Charge Distribution dialog control whether the display persists after the dialog is closed. When the vector is displayed, you can specify the scaling factor for the vector’s length (the default is about 1.0) as well as its origin. The Dipole Moment area of the dialog controls whether a vector representing the dipole moment is included in the display.
This range is set to -1.0 to 1.0 by default, and it can be modified in the Charge Distribution Preferences.
The dialog on the left is used to control what charges are shown and how they are displayed. The Charge Type menu lists the available choices.
Displays are available for the default Mulliken charges and other computed charges that are available for this job. This tool manages the display of partial charge density as computed by various methods in Gaussian. The Results=>Charge Distribution menu item opens the Display Atomic Charges dialog (see Figure 84). The Results=>Stream Output File menu item and the Stream Output button can both be used to view the Gaussian log file associated with the current Gaussian calculation continuously as the job runs.ĭisplaying Atomic Charges Computed in Gaussian The Results=>View File menu item and the View File button can both be used to open the Gaussian log file associated with the Gaussian calculation (if applicable). This window summarizes the results of a B3LYP/6-31G(d) frequency calculation. The Results=>Summary menu item displays summary data about the results of the Gaussian calculation (available when a Gaussian log file or checkpoint file is opened). These procedures are discussed in the final part of this section of the manual. The various spectra and plots produced by GaussView can all be customized and manipulated using common techniques.
If the selected item is not present in the file, the item is dimmed in the menu.
This menu opens a series of dialog boxes that allow you to examine the results of calculations from Gaussian output files. This section describes the Results menu and the options available through it.