This tutorial will show you how to use the Fragment Analysis within ADF. The two examples used here are:
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 PtCl4H22-. It consists of a PtCl42- fragment, and one H2 fragment. It is a good example on how to specify the charges of the fragments.
Step 1. Build Ni(CO)4
