From owner-chemistry@ccl.net Tue Feb 21 10:26:00 2012
From: "Luis Silva luist311]~[hotmail.com" <owner-chemistry^_^server.ccl.net>
To: CCL
Subject: CCL: Minimum-energy path question
Message-Id: <-46353-120221102255-29809-XBT8h2NpYnYvnOzPtFlqxA^_^server.ccl.net>
X-Original-From: "Luis  Silva" <luist311(~)hotmail.com>
Date: Tue, 21 Feb 2012 10:22:52 -0500


Sent to CCL by: "Luis  Silva" [luist311#hotmail.com]
Hi all,

Can someone explain me what is a minimum-energy path (MEP) search? Is it 
similar to a IRC calculation?


From owner-chemistry@ccl.net Tue Feb 21 19:42:00 2012
From: "Sergio Galembeck segalemb###usp.br" <owner-chemistry[*]server.ccl.net>
To: CCL
Subject: CCL: CCSD(T) calculations
Message-Id: <-46354-120221191620-20315-z187qAQwDF80cOIMjlR6Sw[*]server.ccl.net>
X-Original-From: Sergio Galembeck <segalemb*usp.br>
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Date: Tue, 21 Feb 2012 22:16:05 -0200
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Sent to CCL by: Sergio Galembeck [segalemb- -usp.br]
Juan,

   Two very efficient codes are Orca and Turbomole.

     Best regards,

             Sergio


On 20/02/2012, at 14:38, Juan Aragó juan.arago{}uv.es wrote:

> 
> Sent to CCL by: =?ISO-8859-1?Q?Juan_Arag=F3?= [juan.arago.=.uv.es]
> Dear CCLers,
> 
> I have to perform some single energy CCSD(T) calculations for a molecular complex of 43 atoms. I'm wondering which code would be the most efficient.
> 
> Best regards,
> 
> Juan
> 
> -- 
> -------------------------------------------------------------
> Juan Aragó March
> 
> Universitat de València
> Instituto de Ciencia Molecular
> Catedrático José Beltrán nº2
> E-46980 Paterna (Valencia)
> España
> 
> Despacho 0.1.6               e-mail: juan.aragó
> Phone: +34 963544428         fax: +34 963543274
> -------------------------------------------------------------http://www.ccl.net/chemistry/sub_unsub.shtml> 
> 
>