Subject: Re: Fwd: Re: RHO-CI density

From: Arvydas Tamulis <[email-masked]>
Date: Thu, 6 Dec 2001 20:39:02 +0200 (EET)

Dear Janusz and other CCL Colleagues,

Actually I am looking for literature for the definitions of charges on
atoms in ground and certain excited states in DFT-TD calculating by G98.
We are investigating charge transfer in photoactive supermolecules taking
difference between charges on atoms in ground and excited states (see our
WEBsite: www.itpa.lt/~tamulis/).
Referees in my previous articles wrote that charges on atoms in Gaussian
98 DFT-TD are not correctly defined.
Zilvinas Rinkevicius remember that saw in "Exploring Chemistry" that
charges in ground and certain excited states are defined by different
formulae. I am receiving reasonable qualitative results investigating
charge transfer in different excited states and wish to publish these my
results but it is neccessary as much as possible give theoretical background
why I am receiving reasonable results despite that seems charges on atoms
using density=all in G98 are differently defined and therefore difference
between ground and excited state values is not correct.

Please say your opinion.

Best regards, Arvydas
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                  Arvydas Tamulis

Doctor of Natural Sciences, senior research fellow

Institute of Theoretical Physics and Astronomy, Vilnius University,
Theoretical Molecular Electronics Research Group,
A. Gostauto 12, Vilnius 2600, Lithuania
e-mail: [email-masked]; WEBsite: http://www.itpa.lt/~tamulis/
fax: +(370-2)-225361  or  +(370-2)-224694
Phone: +(370-2)-620861
Home address: Didlaukio 27-40, Vilnius 2057, Lithuania
Phone: +370-9919397
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