Next you will Run the calculation:
Run
After the calculation has finished, you can view the resulting interaction diagram:
Use the SCM → ADF Levels command 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.
