From owner-chemistry&$at$&ccl.net Sun Sep  3 16:05:01 2006
From: "Jim Kress ccl_nospam]![kressworks.com" <owner-chemistry]*[server.ccl.net>
To: CCL
Subject: CCL:G: vibrational frequency output of GO3W
Message-Id: <-32473-060903140453-21586-h9m5MRM0JaVu4SYVGU/N2g]*[server.ccl.net>
X-Original-From: "Jim Kress" <ccl_nospam##kressworks.com>
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Date: Sun, 3 Sep 2006 12:59:25 -0400
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Sent to CCL by: "Jim Kress" [ccl_nospam^_^kressworks.com]
You know, if you give GAMESS a set of internal coordinates (like a Z
matrix), it will do this for you automatically.  All you have to do is use
the PRTIFC and VIBANL functions in $FORCE, making sure you supply the
complete set of internal coordinates in $ZMAT.

Jim 

> -----Original Message-----
> From: errol lewars elewars^-^trentu.ca 
> [mailto:owner-chemistry-*-ccl.net] 
> Sent: Sunday, September 03, 2006 10:57 AM
> To: Kress, Jim 
> Subject: CCL:G: vibrational frequency output of GO3W
> 
> Sent to CCL by: errol lewars [elewars!=!trentu.ca]
> 2006 Sept 3
> 
> Hello,
> 
> If what you mean is that you want to see what kind of atomic 
> motion each vibrational frequency corresponds to (stretch, 
> bend, torsional, or some combination of these), then you 
> should use a program that can animate the vibrations, such as 
> GaussView; there are also free programs that can do this. You 
> may be able to puzzle out the motions from the "direction 
> vectors" (Cartesian components of the atomic motions) that 
> Gaussian prints out, but this is much less satisfactory.
> 
> E. Lewars
> ====
> 
> 
> neeraj misra misraneeraj/./gmail.com wrote:
> 
> >Sent to CCL by: "neeraj  misra" [misraneeraj#,#gmail.com] 
> Dear ccl'ers, 
> >I would be grateful if someone of you could advise me how to 
> pick up the assignments (potential energy distributions) in 
> the vibrational analysis output of a gaussian 03 W run.I have 
> done the vibrational analysis but how to know that which mode 
> (i.e stretch, angle bend, wag, torsion) is having significant 
> contribution at a particular frequency.Anyone who can explain 
> with a gaussian vibrational freq example would be a big 
> help.I realise its a trivial question but it does matter to 
> someone like me who has just started in this.
> >                               thanks in advance
> >                                                  neeeraj>
> >
> >
> >  
> >
> 
> 
> 
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