Tutorial 8: ADF Fragment Analysis

This tutorial will show you how to use the Fragment Analysis within ADF. The two examples used here are:

• Ni(CO)₄
• PtCl₄H₂^2-

The tutorial will walk you through two different fragment analysis examples. You will set up the calculation, run it, and visualize the result. The resulting ADFinput input file (*.adf) is available in the examples directory included in the ADF distribution. In the examples documentation you can read how to set up a similar calculation without ADFinput.

The first example in this tutorial is Ni(CO)₄. It consists of one Ni fragment and once CO fragment that is repeated four times.

The second example is PtCl₄H₂^2-. It consists of a PtCl₄^2- fragment, and one H₂ fragment. It is a nice example on how to specify the charges of the fragments.