Subject: excitation energies

From: sergiusz kwasniewski <[email-masked]>
Date: Mon, 26 Apr 1999 16:11:41 +0200 (MET DST)

>Date: Mon, 26 Apr 1999 13:51:13
>To: CCL
>From: sergiusz kwasniewski <[email-masked]>
>Subject: excitation energies
>
>Hi all,
>
>Does anyone know something about the difference between the excitation
energies calculated by RHF CIS and semi-empirical techniques like ZINDO/S
CIS on organic structures? I've done some calculations on aromatic
structures, but the spectra are not comparable at all! Is there a reason for
that behaviour?
>BTW: the semi-empirical calculations are in agreement with experiment.
>
>Thanks in advance,
>
>Sergiusz
>

		     _________________________________________________

			Sergiusz Kwasniewski
			LUC SBG/TS
			Universitaire Campus Gebouw D
			3590 Diepenbeek
			BELGIUM
			tel(direct): 011/268315
			fax	   : 011/268301
			email      : [email-masked]
		     _________________________________________________