高斯结果的查看.pdfVIP

Viewing Gaussian Results This section describes the Results menu and the options available through it. This menu opens a series of dialog boxes that allow you to examine the results of calculations from Gaussian output files. If the selected item is not present in the file, the item is dimmed in the menu. The various spectra and plots produced by GaussView can all be customized and manipulated using common techniques. These procedures are discussed in the final part of this section of the manual. Calculation Summary 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). It is displayed in Figure 83. Figure 83. Summary of a Gaussian Calculation This window summarizes the results of a B3LYP/6-31G(d) frequency calculation. 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). 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. Displaying Atomic Charges Computed in Gaussian The Results=Charge Distribution menu item opens the Display Atomic Charges dialog (see Figure 84). This tool manages the display of partial charge density as computed by various methods in Gaussian. Displays are available for the default Mulliken charges and other computed charges that are available for this job. The Charge Type menu lists the available choices. Figure 84. Displaying Atomic Charges The dialog on the left is used to control what charges are shown and how they are displayed. The window in the middle shows th