Oleksandr Voznyy wrote:
There is an implementation for Bader analysis which can be used with
SIESTA:
http://theory.cm.utexas.edu/bader/
Some minor additional coding is needed for SIESTA, I did it and can
share.
Though, it's very rough, since I discontinued to work with it since
Bader analysis gave me very similar results to Mulliken and Andrei's
tool.
I cannot agree that observing the relative change in Mulliken charges
instead of absolute values would be correct. I had experience that DZP
showed transfer of charge from surface to molecule, while TZP showed
the opposite (though the charge transfer itself was very smal - about
0.1e)
Was this an effect only in the Mulliken populations, or was it something
from the calculation? Did you checked was was really happening with the
charge transfer?
M.
--
Miguel Alonso Pruneda,
Marie Curie Fellow
521 Birge Hall
Department of Physics,
UC-Berkeley, CA 94720
email: [EMAIL PROTECTED]
