Hello to ADF-List,

I'm using the adf-BAND package and I want to perform charge analyses
(with numerical integration).

It seems that the change of the RSPHERE parameter does not affect the total
Qinitial (IN+OUT) but only the IN/OUT ratio.
Of course I don't expect any change neither when changing the basis set.

If Qneutral is the neutral charge of the atom (ex: for Lithium it is 3),
the quantity Qinitial (which comes from the initial guess of the potential)
is not (necessary) equal to Qneutral. Can (Qinitial-Qneutral) be considered
as a measure of the quality of the RSPHERE parameter (and/or other parameters)?

What I would like to know too, is the signification of the (Qfinal-Qinitial)
in comparison with the quantity (Qfinal-Qneutral).
Is there a physical meaning for (Qfinal-Qneutral)?

Thanks
Received on 1999-05-26 12:29:15