From owner-chemistry@ccl.net Wed Jun 20 17:03:00 2007
From: "Mariusz Sterzel m.sterzel^cyf-kr.edu.pl" <owner-chemistry^_^server.ccl.net>
To: CCL
Subject: CCL:G: Time dependent DFT calculation of 2-cyclopentenone
Message-Id: <-34531-070620162845-17774-8/WzycO4goSwA5htEffBXA^_^server.ccl.net>
X-Original-From: Mariusz Sterzel <m.sterzel .. cyf-kr.edu.pl>
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Date: Wed, 20 Jun 2007 21:42:47 +0200 (CEST)
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Sent to CCL by: Mariusz Sterzel [m.sterzel_._cyf-kr.edu.pl]
On Tue, 19 Jun 2007, Mohamed Z Rishard rishiz{:}hotmail.com wrote:

> 
> Sent to CCL by: "Mohamed  Z Rishard" [rishiz=-=hotmail.com]
> I want to do a TD-DFT calculation for the lowest excited singlet state of the above molecule. The route section is as follows:
> 
> p TD=(nstates=4,root=1) B3LYP/6-311++G(d,p) opt freq pop=full
> 
> However I keep getting a message stating that there is an error. Does anybody have a comment?
> 
Hi,

Your input does not work because analytical gradients for TDDTF are not
implemented in Gaussian. You can use numerical ones instead. For 
details take a look at
http://www.ccl.net/chemistry/resources/messages/2002/04/11.009-dir/

Analytical gradients are implemented in TURBOMOLE (www.turbomole.com).

regards,

Mariusz

--
Mariusz Sterzel
Email: m.sterzel/^at^\cyfronet.pl
Academic Computer Centre CYFRONET