The Tl atom

To calculate an atomization energy we need to calculate the atoms also including spin-orbit coupling. The easiest way is to start with the TlH_SO.adf file and change this to an atomic file.

Since the Tl atom is an open shell atom for an (accurate) atomization energy we need to do an unrestricted calculation. The best theoretical method is the non-collinear method.

Select the ADFinput window with the name 'TlH_SO.adf.
Select 'Main Options' panel
Enter the name 'Tl spin-orbit coupled' in the 'Title' Menu'.
Type '1' in the 'Spin polarization:' field and check the 'Unrestricted:' box.
Select the preset 'Single Point' in the 'Preset' menu.
Delete the H atom (select it and press the backspace key).
Select Details → Relativity, and then select 'Spin-Orbit' in the 'Relativity:' field there.
Select 'NonCollinear' from the 'Unrestricted Options' Menu.
Select File → Save As
Enter the name 'Tl_SO' in the 'File Name' field.
Click on 'Save'.

Now we want to actually perform the calculation for the Tl atom

Run the calculation.

Wait until ADFtail shows 'Job ... has finished' as last line
In the window showing the logfile (the ADFtail window Tl_SO.logfile):
Select File → Quit