Step 3: Run your calculation

Select the 'Save' command from the 'File' menu.
Enter the name 'TlH_SO' in the 'File name' field.
Click on 'Save'.

Now you have saved your current options and molecule information. The file will automatically get the extension '.adf', such that the full name is 'TlH_SO.adf'.

Open the 'Task: FragmentAnalysis' panel
Click on the 'Open' button

A new ADFinput window will also appear with the name 'TlH_SO.TlH_SR.adf. This is the name of the fragment. You can check that the fragment has the 'Scalar' option selected in case the molecule uses Spin-Orbit coupling. This is required for a molecule that will be used as a fragment, scalar relativistic fragments aer fine. You can change the calculation options for the fragment here. However, in this case we do not need to change the options for the fragment file:

Select the ADFinput window with the name 'TlH_SO.TlH_SR.adf.
Select 'Quit' from the 'File' Menu.

Now we want to actually perform the calculation, both for the fragment and the whole molecule.

Select the ADFinput window with the name 'TlH_SO.adf.
Select 'Run' from the 'File' Menu.

This will execute the run script that has just been created in the background on your local computer. It will also start ADFtail to monitor the progress of the calculation (the logfile).

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