From owner-chemistry@ccl.net Mon Feb 27 08:06:00 2006
From: "Reinaldo Pis Diez pis_diez,,yahoo.com.ar" <owner-chemistry.@.server.ccl.net>
To: CCL
Subject: CCL: How to calculate spectrum of triplet [Ru(III)(bpy)2(bpy*-)2+]
Message-Id: <-31013-060227072459-8235-s3FozE7ZELazZrJurhZ2dw.@.server.ccl.net>
X-Original-From: Reinaldo Pis Diez <pis_diez,,yahoo.com.ar>
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Date: Mon, 27 Feb 2006 09:26:37 -0300
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Sent to CCL by: Reinaldo Pis Diez [pis_diez,+,yahoo.com.ar]
	Dear Arvydas,

> The next question: How properly calculate spectrum of excited complex 
> [Ru(III)(bpy)2(bpy*-)2+] in the triplet state ?
> Which programs are suitable?

		ADF can do that at the density functional level of theory. You can 
read about the program at www.scm.com.
		Regards,

					Reinaldo


	
	
		
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