From owner-chemistry: at :ccl.net Thu Mar  9 09:47:01 2006
From: "Jens Spanget-Larsen spanget[#]ruc.dk" <owner-chemistry+/-server.ccl.net>
To: CCL
Subject: CCL:G: Help with Geometry Opt for first singlet excited state usingTDDFT
Message-Id: <-31161-060309092836-7114-mIEgMjoUoCy79UMqIYzFdw+/-server.ccl.net>
X-Original-From: Jens Spanget-Larsen <spanget^_^ruc.dk>
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Date: Thu, 09 Mar 2006 15:28:23 +0100
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Sent to CCL by: Jens Spanget-Larsen [spanget#%#ruc.dk]

Hello Mike,

thank you for the correction! - Please answer CYs question and explain 
us how to perform a TD-DFT excited state geometry optimization with 
Gaussian03.

Yours, Jens >--<

   ------------------------------------------------------
   JENS SPANGET-LARSEN         Office:      +45 4674 2710
   Department of Chemistry     Fax:         +45 4674 3011
   Roskilde University (RUC)   Mobile:      +45 2320 6246
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frisch---gaussian.com (Michael Frisch) wrote:

> Sent to CCL by: frisch-#-gaussian.com (Michael Frisch)
> On Thu, Mar 09, 2006 at 04:49:18AM -0500, Jens Spanget-Larsen spanget=ruc.dk wrote:
> 
>>Sent to CCL by: Jens Spanget-Larsen [spanget[A]ruc.dk]
>>
>>Dear CY,
>>
>>TD-DFT geometry-optimization of an excited singlet state is not possible
>>with Gaussian03. Turbomole has this facility.
>>
> 
> 
> This statement is false.  While TD-DFT geometry optimizations in Gaussian 03
> do not use gradients, they are possible.
> 
> Mike Frisch