On Mon, 2013-02-25 at 19:44 +0330, Mahmoud Payami Shabestari wrote: > what mechanism brings the small fraction of charge from "A" fragment > to "B"? There is no overlap between the occupied Kohn-Sham orbitals of > "A" and "B", irrespective of the approximation chosen for the > XC-functional.
it doesn't matter whether there is overlap or not. In DFT orbitals are filled in order of increasing energy. P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
