Yes, the optimized geometry is in the last frame, but when I got to "model
1.155" which corresponds to the optimized geometry, the "molecular orbitals"
menu is greyed out. When I got to "model 1.2" the molecular orbital menu is
there and I can see the MOs, but it is not on the optimized structure.
Thanks for your reply and cheers,
Marco
On Mon, Oct 4, 2010 at 3:02 PM, Jonathan Gutow <[email protected]> wrote:
> Marco,
> The optimized results should be in the last frame.
>
> Jonathan
> On Oct 4, 2010, at 1:30 PM, [email protected]
> wrote:
>
> > Message: 4
> > Date: Mon, 4 Oct 2010 13:49:46 -0400
> > From: Marco Zimmer-De Iuliis <[email protected]>
> > Subject: Re: [Jmol-users] Can't visualize molecular orbitals from
> > GAMESS(US) output
> > To: [email protected]
> > Message-ID:
> >
> > <[email protected]<woqi97dyhzgfhhd8ovjvcjq5oukow%[email protected]>
> >
> > Content-Type: text/plain; charset="iso-8859-1"
> >
> > Thanks for your help.
> >
> > That worked - the "molecular orbitals" is no longer greyed out and I
> > can
> > display them, but the geometry of the molecule is not optimized - it
> > is
> > showing the second step of the optimization process with molecular
> > orbitals
> > displayed on those coordinates.
> >
> > Shouldn't the molecular orbtials be displayed on the optimized
> > structure?
> >
> > Thanks again,
> > Marco
>
> Dr. Jonathan H. Gutow
> Chemistry Department [email protected]
> UW-Oshkosh Office:920-424-1326
> 800 Algoma Boulevard FAX:920-424-2042
> Oshkosh, WI 54901
> http://www.uwosh.edu/facstaff/gutow
>
>
>
>
>
>
>
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