The Redundant Coordinate Editor
The Redundant Coordinate Editor allows you to create and edit redundant coordinates for use with Gaussian optimizations or potential energy surface scans. It is accessed via the menu path or the button. It is illustrated below.
The central feature of this dialog is a scrollable list containing information on each of the coordinates. A pencil icon in the status column marks that coordinate as the currently active coordinate. A warning sign in the status column indicates that that coordinate is incomplete or invalid. When the currently active coordinate is invalid or incomplete, the status bar at the bottom describes the nature of the warning. The coordinate column contains a brief description of the coordinate and its parameters.
The Redundant Coordinate Editor
We are adding the bond
coordinates for the two selected atoms so that its distance will be
reported in the optimization output
(even though the atoms are not in
fact bonded to one another). The list in the window also shows 2 other
coordinates we added.
A toolbar at the top provides buttons for adding a new coordinate, deleting a coordinate, and moving an item up or down in the list. Adding a new coordinate creates an unidentified coordinate, which is placed in the list just after the currently active coordinate and becomes the active coordinate.
All of the available redundant internal coordinate types are supported by the various selections in the two popups in the Opt=ModRedundant in the Gaussian User’s Reference for more information.
area, and the items on these menus are self-explanatory. Any additional fields required by a specific coordinate type will appear in the panel when the type is selected. See the discussion ofWhen exiting the Redundant Coordinate Editor, if any coordinates are still invalid or incomplete, you will be notified and given the option of continuing to edit. If you exit anyway, any invalid coordinates will be deleted.