UT theoretical chemistry code forum

Posted: **Tue Sep 12, 2006 8:01 am**

Dear all,

I found the differences are very large between the charges with Voronoi and Bader partitions, e.g: the example case of NaCl
. How to understand it?

Thanks

Posted: **Tue Sep 12, 2006 12:55 pm**

In this case, think of the Voronoi scheme as a Bader scheme, except all the atoms have now the same electron negativity.

UT theoretical chemistry code forum

the differences in Voronoi and Bader partitions

the differences in Voronoi and Bader partitions