Select the ADFinput window with the name 'TlH_SO.adf. Select SCM → Levels Select View → Labels → Show Press and hold the Right mouse button on the stack name 'TlH_SO', Click on 'Zoom HOMO-9 .. LUMO+9'. Next try to zoom using a drag with the right mouse button, or using the scroll wheel. Do this such that only levels between -0.1 and -0.7 eV are shown. You can move the levels vertically by dragging with the left mouse button.
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 File → Open Select the file 'TlH_SO.TlH_SR.t21' Select View → Interactions → Show Select View → Labels → Show Press and hold the Right mouse button on the stack name 'TlH_SO.TlH_SR', Click on 'Zoom HOMO-4 .. LUMO+4'. Next zoom via 'Ctrl-Mouse Drag' somewhere inside the ADFlevels window.
