6.4 The Optimization History Window

• Pressing the left mouse button and holding it down
  The red cross showing the actual step of the geometry optimization can be moved with the mouse. The main window shows the corresponding geometry. Changing the actual step can also be achieved using the cursor keys for moving to the left and to the right , respectively.
• Pressing the right mouse button
  A menu will appear.

  Figure 10: The dialog box for setting options for the optimization history

  The menu contains the following topics:
  • Settings for history ... (Alt+S)
    Selecting this topic displays the dialog box shown in the Figure.
    • Energies
      If this button is selected the energy curve is drawn. The default is on.
    • Gradient norms
      If this button is selected the gradient norm curve is drawn. The default is on.
    • Scales
      This button toggles drawing of the scales on and off. The default is on.
  • Select molecule
    Provides a submenu with the names of all molecules currently loaded and can be used to change the molecule for the currently displayed optimization history. Another possibility to select a molecule consists of pressing the Tab key, which cycles through all entries in the Select molecule submenu.
  • Animate (Alt+A)
    Selecting this topic will animate the optimization history. To stop the animation select this topic again.
  • Save drawing (Alt+D)
    The same dialog box as for Save drawing in the main menu is shown and allows you to save the optimization history as a TIFF, PNG, HPGL, or PostScript file (cf. p. ).
  • Color for energy (Alt+E)
    The color for the energy curve can be changed using the color editor (vide infra, p. ).
  • Color for gradient norm (Alt+G)
    The color for the gradient norm curve can be changed using the color editor (vide infra, p. ).
  • Background color (Alt+B)
    The background color of the diagram can be changed using the color editor (vide infra, p. ).
  • Quit history (Q)
    This closes the optimization history window.