From owner-chemistry |-at-| ccl.net Fri Apr  3 06:00:02 2009
From: "Philippe Carbonniere philippe.carbonniere*o*univ-pau.fr" <owner-chemistry() server.ccl.net>
To: CCL
Subject: CCL:G: overtone and combination bands
Message-Id: <-39002-090403044925-22026-bQ7aGHtH7XKnTa6M1EqfFQ() server.ccl.net>
X-Original-From: Philippe Carbonniere <philippe.carbonniere{:}univ-pau.fr>
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Date: Fri, 03 Apr 2009 10:50:42 +0200
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Sent to CCL by: Philippe Carbonniere [philippe.carbonniere+/-univ-pau.fr]
You can compute overtones and combination bands from the keyword 
freq=anharm in G03.
Sincerely yours,
Philippe Carbonniere

Serdar Badoglu sbadoglu!A!gazi.edu.tr a écrit :

>Sent to CCL by: "Serdar  Badoglu" [sbadoglu a gazi.edu.tr]
>Hi to all CCLers. I have some extra peaks in my experimental IR spectrum 
>which are not available in Gaussian calculated spectrum. I know that these 
>calculated bands are only the fundamentals but somehow I need to compute the 
>overtones and combinations bands of my molecule, preferably in Gaussian03. 
>Is it possible, and how?>
>
>
>  
>


-- 
Philippe Carbonnière, Maître de conférence
Institut Pluridisciplinaire de Recherche en Environnement et Matériaux (IPREM, UMR5254)
Laboratoire de Chimie Physique (LCP)
F-64000 Pau

Tel  : 00 33 5 59 40 78 58
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