CCL:G: vibrational frequency output of GO3W
- From: "Jim Kress" <ccl_nospam##kressworks.com>
- Subject: CCL:G: vibrational frequency output of GO3W
- Date: Sun, 3 Sep 2006 12:59:25 -0400
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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