Subject: Loewdin charges/ DFT

From: "Rochus Schmid" <[email-masked]>
Date: Tue, 31 Oct 1995 09:12:59 +0100

Dear Netters,

Recently I've optimized a number of low valent Rhodium (I) complexes with
DGauss on the LDA level (DZVP basis). The Loewdin charges of the metal atom
calculated by the program show a reasonable tendency for the different
complexes, but the absolute values are always negative (down to -1), which I
didn't expect. Others (they do a lot of TM ab initio calculations) told me,
that they never get negative values in any charge analysis for TM atoms.

My questions are:

	- is this something to worry about? (I want to discuss the tendency
		only)
	- if it is something unusual, what is the origin: DFT or the Loewdin
		charge analysis?

I would be very happy about any hints/ comments on this matter.
I will summarize to the net.
Thanks in advance.

Rochus

-- 

********************************************************************************
Rochus Schmid
Technische Universitaet Muenchen	Tel. 	++49 89 3209 3140
Anorganisch Chemisches Institut 1	Fax. 	++49 89 3209 3473
Prof. W. A. Herrmann			E-mail:	
Lichtenbergstrasse 4			[email-masked]
85747 Garching
********************************************************************************