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Step 6. Run the fragment analysis and view the results
Next you will Run the calculation:
Run
After the calculation has finished, you can view the resulting interaction diagram:
Use the Levels command from the SCM menu
Use the View->Interactions->Show menu command to show the interaction diagram in
terms of the fragments
Resize the window
Click somewhere in empty space to deselect all
With the pop-up menu (click-and-hold, or right mouse button) zoom out completely
Drag with the mouse to zoom in on the interesting region (roughly from -0.5 to 0.4)
With the pop-up menu in the H2 column, shift the H2 levels by +0.28
Note that we needed to shift the H2 levels to accommodate that in the final molecule the fragment experiences the
-2 charge, but this is absent from the H2 fragment calculation. The interaction diagram should look something like
the following:
In the output file you can find detailed information about the composition of the molecular levels in terms of the fragment
orbitals.
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