Next you will Save and Run the calculation. When you do this, ADFinput will actually save three different calculations:
You do not need to set up separate ADF calculations for Ni-atom and CO fragments: 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 with the SCM → View and SCM → Output commands. More interesting in the case of a fragment analysis is the interaction diagram that you can view using ADFlevels:
Use the SCM → ADF Levels command 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.
