CCL:G: overtone and combination bands

[Philippe Carbonniere <philippe.carbonniere{:}univ-pau.fr>]

 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
 Fax : 00 33 5 59 40 78 62