From owner-chemistry@ccl.net Wed Apr  5 03:51:01 2006
From: "Igor Avilov avilovi**averell.umh.ac.be" <owner-chemistry{}server.ccl.net>
To: CCL
Subject: CCL: TDDFT for Large Unsaturated pi-Systems
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X-Original-From: "Igor Avilov" <avilovi{:}averell.umh.ac.be>
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Date: Wed, 5 Apr 2006 09:48:29 +0200
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Sent to CCL by: "Igor Avilov" [avilovi|,|averell.umh.ac.be]
Dear Sue,

Some problems with DFT when dealing with large unsaturated pi-systems are described in the following article and references therein (see "extended delocalization" section).

JEFFREY R. REIMERS, ZHENG-LI CAI, ANTE BILI, AND NOEL S. HUSH. "The Appropriateness of Density-Functional Theory for the Calculation of Molecular Electronics Properties" Ann. N.Y. Acad. Sci.
1006: 235-251 (2003). doi: 10.1196/annals.1292.017

Igor. 

-----Original Message-----
> From: owner-chemistry^^^ccl.net [mailto:owner-chemistry^^^ccl.net]
Sent: mardi 4 avril 2006 5:20
To: Igor Avilov
Subject: CCL: TDDFT for Large Unsaturated pi-Systems


Sent to CCL by: "Sue  L" [chsue2004|-|yahoo.com]
Does anyone know which DFT functional in TDDFT is suitable to calculate the singlet-singlet excitations for large unsaturated pi-systems? B3LYP usually underestimate the excitation energies for these systems

Thank you very much

Suehttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt