TlH energy diagram

Select the ADFinput window with the name 'TlH_SO.adf.
Select 'Levels' from the SCM Menu.
Select 'Interactions' from the 'View' Menu, and Click on 'Show'.
Select 'Labels' from the 'View' Menu, and Click on 'Show'.
Press and hold the Right mouse button on the stack name 'TlH_SO',
 and Click on 'Zoom HOMO-9 .. LUMO+9'.
Next zoom in by Selecting an rectangle with the mouse with Shift-Drag in space.

This Figure shows that the first-order spin-orbit coupling is important to split energy levels. Especially for the Tl core levels the spin-orbit coupling is more important than the ligand field splitting. Compare the 8pi, 13sigma, 4delta orbitals (close to 5d atomi Tl orbitals) with the 11j3/2, 20j1/2 spinors (close to 5d3/2 atomic Tl spinors) and 5j5/2, 12j3/2, and 21j1/2 spinors (close to 5d5/2 atomic Tl spinors).

If you Press and hold the Right mouse button on one of the levels, you can select a spinor, that spinor will be shown using ADFview, see also the next paragraph. You can also show all spinors (in the case of a degenerate level) at once.

The energy diagram of the scalar relativistic fragment calculation shows the atomic contributions to the scalar relativistic levels.

Select an ADFlevels window.
Select 'Open' from the 'File' Menu.
Select the file 'TlH_SO.TlH_SR.t21'
Select 'Interactions' from the 'View' Menu, and Click on 'Show'.
Select 'Labels' from the 'View' Menu, and Click on 'Show'.
Press and hold the Right mouse button on the stack name 'TlH_SO.TlH_SR',
 and Click on 'Zoom HOMO-4 .. LUMO+4'.
Next zoom in by Selecting an rectangle with the mouse with Shift-Drag in space.