Step 5: Analyze results of several calculations at once

When all the ammonia optimization jobs are finished, we can compare the results. The main conclusion that you will reach is that DZ (double zeta) basis set optimization, job name 'NH3.DZ.Large', leads to the incorrect planar ammonia molecule. As covered in the preceding tutorials, you can optionally use several GUI modules to observe that:

- ADFmovie, which will show the geometry optimization

- ADFinput, which will open the (last) converged geometry

- ADFview, which will open the converged geometry and also would display various density maps in 3D

For example, let us use ADFview to demonstrate the results:

Select job NH3.DZ.Large in the ADFjobs window (should then be highlighted)
Select SCM → View
Select Fields → Grid → Fine
Select Add → HOMO
In the isosurface contour value field which appeared at the bottom,
   change the default '0.03' to '0.3'
Type 'Ctrl-minus' several times, until the central N atom ball
   does not overlap strongly with the HOMO orbital. 

Repeat for the other jobs

What you will observe is that HOMO of ammonia does not have the anticipated sp3 hybridization, when DZ basis set is used (first planar ammonia as optimized in DZ, next pyramidal ammonia as optimized in DZP) :

An automated procedure to report results from a list of ADF jobs is available. This task is achieved via using the Report tool within ADFjobs. Below we will demonstrate how to do this for our set of completed NH₃ molecule optimizations.

Go to the ADFjobs window       
Select Tools → New Report Template...

This will open up Report dialog. In the 'Report' field, you can choose the name for your report file and its format ('HTML' or 'Tab separated plain text'). The other fields ('General', 'Images', 'Results') contain various relevant options you can choose for preparing your report. Check boxes are marked in red against the options which will enter the report by default:

In the 'Report'/'Template name' field, type 'MyReport' 
In the 'Results' field check the non-default boxes against
   'Dipole Moment' and 'Dipole Vector'

Click 'OK'

The Report dialog will close, saving our template named 'MyReport'. Now we will generate actual report following the saved template:

In ADFjobs window, select all the finished jobs from the NH3 set
Select Tools → Build MyReport Report

'Save As' dialog window will pop up, showing the 'report.html' default file name.

Choose your file name and location, then click 'Save'

Now ADF will scan through your job list and prepare the report. Finally the browser will start showing your report file (by default, named 'report.html'):

The Report tool created a table-like report of the results. Click on the image to see it in detail.

We can clearly see that only for DZ basis optimization our NH₃ molecule is planar, see the last 'row' of the report table. Above, we have selected to report dipole moment and dipole vector; these values show up in the two last columns. Obviously the dipole moment is zero only for the planar NH₃ structure.

Congratulations, we are done with the ammonia optimization tutorial!

If you want to exit all the GUI modules at once: select SCM → Close All

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