Step 2. Set up a single ADF calculation

Now when our NH₃ molecule has been pre-optimized, we would like to set up the ADF job for ammonia optimization:

In ADFinput, select 'Geometry Optimization' from the 'Preset' menu
Type 'Ctrl-S'
Type 'NH3' in the 'File name' field and click 'Save':

We use the default 'Main Options': 'DZ' (double zeta) in the 'Basis Set' field, and 'Large' for 'Core Type'. We do not need to change it here for our NH3.adf job.