Defining Calculation Schemes

Schemes are named sets of calculation keywords and options, and you can define and save as many different ones as you wish. You can view the calculation scheme in effect at the bottom of the Gaussian Calculation Setup dialog, in the scheme popup in the toolbar, and in the Calculate=>Gaussian Calculation Scheme submenu. You can apply a scheme to the current molecule using any of these controls as well.

When you open a new molecule from a file, the scheme will be set to the scheme that matches its settings (if any) or to Unnamed Scheme.

For new molecules, the Default scheme is initially applied. Modifying the Gaussian Setup preference as described here has the effect of modifying the Gaussian calculation scheme named Default; although, this scheme may also be edited in this dialog.

i_gscheme.tif

You can view and modify the properties of the various defined schemes using the Schemes button or by selecting More Schemes from any scheme list. The resulting dialog appears below:


Viewing and Modifying Calculation Schemes

This dialog shows four schemes organized into two groups. The editable fields in this dialog are the following:

Any field within a scheme can be edited by clicking on it. Note that neither the Default scheme nor the Main group may be renamed or deleted.

Right clicking on a scheme produces a context menu:


Calculation Schemes Context Menu

The items in this menu have the following meanings: