Step 5: Define fragments

Define the PtCl₄^2- and H₂ fragments in the Regions panel:

Select the 'Regions' panel
Select the Pt and Cl atoms
Use the '+' button to add a new region, and name it 'PtCl4'
Select the two H atoms
Use the '+' button to add a new region, and name it 'H2'

Now the fragments are defined. Next, we set up the fragment analysis calculation:

Select 'Main Options' panel
Select the 'Single Point' preset
Open the 'Fragments' panel
Check the 'Use fragments' check box
Change the charge of the PtCl4 fragment to -2

Save

The other changes (the overall molecule charge, and the scalar ZORA option) have already been set previously. The Single Point preset does not change these.

When you click on the Open button (the big dot) next to the PtCl4 fragment, you can inspect the PtCl4 fragment setup:

Click on the Open button (the big dot next to the PtCl4 fragment)
   in the 'Task: FragmentAnalysis' panel
Check the charge of the fragment in the newly opened ADFinput (should be -2)
Close the PtCl4 fragment ADFinput window

For more complex calculations, you could make additional changes to your fragment runs. However, normally the set up as created by ADFinput should be fine.