When you open a results file containing such results from optimizations, potential energy surface scans, IRC calculations or ADMP or BOMD trajectory calculations, you will need to check the Read intermediate geometries (optimization only) checkbox in the Open File dialog in order to retrieve all of the geometries that are present (see Figure 69). When you do so, each geometry that is present becomes a separate model within a new molecule group (by default).
Figure 69. Retrieving Intermediate Results from Optimizations and Similar
Jobs
The setting in the Target field above is the recommended one for opening
files containing multiple structures. Don't forget to check the Read intermediate
geometries checkbox, or only the final structure will be retrieved.
You can animate the various structures using the buttons in the view window's toolbar when the view window is set to single model mode. Animation begins by pressing the green circle button in the toolbar. The animation can then be stopped via the red X icon which replaces it. The animation speed is controlled by the Animation Delay setting in the General panel of the Display preferences.
The remaining items on the Results menu (Scan, IRC, Trajectory, Optimization) all allow you to view plots of energy and other results from calculations that produce multiple structures among their results. Figure 70 illustrates the displays for a geometry optimization.
Figure 70. Plots from a Geometry Optimization
These plots display the total energy and root-mean-square gradient for each
optimization point.
The specific plots that appear vary by job type
Optimizations: Total Energy and RMS Gradient.
Potential Energy Surface Scans: Scan of Total Energy.
IRC Reaction Path: Total Energy Along IRC and RMS Gradient Along IRC.
Trajectory (ADMP or BOMD): Nuclear Kinetic Energy, Electronic Kinetic Energy, Potential Energy, Total Energy, Total Angular Momentum, Conservation of Alpha Electrons, Average Alpha Idempotency, RMS Alpha Idempotency, Conservation of Beta Electrons, Average Beta Idempotency, and RMS Beta Idempotency (the latter three apply to open shell calculations).
The zooming feature described in the previous section is available in all GaussView plot displays. If you click a marquee and then drag the mouse in an NMR display window, the display will zoom in on the selected region. This effect is illustrated in Figure 70a.
Figure 70a. Zooming in on a Region of a Plot
The right picture shows the effect of zooming in on the region highlighted
with the cross-shaped cursor in the left dialog, which shows an IRC energy plot.
You can restore the display to its original form by right clicking in any part of the window and then selecting Zoom Out from the resulting context menu.
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