Fragment Analysis

Perform a fragment analysis calculation.

To set up your fragments, use the pop-up menu on the atoms to define to which fragment they belong. In the Task: FragmentAnalysis panel you can:

• set a charge per fragment
• use the check charges checkbox
• open a fragment in ADFinput, so that you can set any detail of the calculation of this fragment

The 'check charges' checkbox determines if ADFinput will make sure that the charges of the fragments added together do match the total charge of your molecule.

The default set up of the fragments is identical to all options you have chosen for your molecule, except for those features that will not work or do not make sense for fragment calculations. For example, ADF can use only 'restricted' fragments. Thus, even if you have an unrestricted calculation, the calculation on the individual fragments will always be done with restricted spin. If you click on the 'Open' buttons in the Task: FragmentAnalysis panel you can check exactly what options will be used for the fragments (and make changes to this if you desire)

Once you have set up your fragments, and choose the 'Save' command from the 'File' menu, ADFinput will generate a run script that will perform the fragment analysis. This script will first perform a calculation on each fragment, and next perform the fragment analysis.

You can read more about the fragment analysis method available in ADF in the ADF Users Guide.