Automatic mode

If you are using 'Basic Atom' fragments only, you do not need to prepare the corresponding fragment files yourself. Instead, add the BASIS block key to the adf input, and ADF will generate all the required fragment files for you. This makes your job scripts and ADF inputs simpler, it ensures that consistent options for the create runs and molecular runs are used, and you will be sure that the fragment files used have been created by the same release of ADF.