Step 3. Run the fragment analysis and view the results

Next you will Save and Run the calculation. When you do this, ADFinput will actually save three different calculations:

You do not need to run the Ni-atom and CO fragments yourself: when you run the fragment analysis calculation, the run script will detect that the individual fragments first need to be calculated. It does so automatically. Next, the fragment analysis calculation will run.

Save
Run
Observe the running of the fragments (Ni and CO), and the final fragment analysis

The Ni-atom, CO-fragment and Ni(CO)₄ calculations all have been performed. If you now run again, the run script will detect that the fragments have already been run, and will not run them again:

Run
Observe that only the final fragment analysis run is actually running

This calculation results in the normal .t21 and .out output files. You can view them by selecting 'View' and 'Output' from the SCM menu. More interesting in the case of a fragment analysis is the interaction diagram that you can view using ADFlevels:

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
With the pop-up menu (click-and-hold, or right mouse button) zoom out to HOMO-9 ... LUMO+9
Click somewhere in empty space to deselect all
Resize the window

In the center you see the levels of the whole molecule, on the sides you see the CO fragment and the Ni-atom fragment. The interaction lines tell you which molecular orbitals come from which fragment orbitals.

In the output file you can find detailed information about the composition of the molecular levels in terms of the fragment orbitals.