Re: [Jmol-users] Can't visualize molecular orbitals from GAMESS(US) output

[Marco Zimmer-De I. <mar...@gm...>]

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 <gu...@uw...> wrote:

> Marco,
> The optimized results should be in the last frame.
>
> Jonathan
> On Oct 4, 2010, at 1:30 PM, jmo...@li...
> wrote:
>
> > Message: 4
> > Date: Mon, 4 Oct 2010 13:49:46 -0400
> > From: Marco Zimmer-De Iuliis <mar...@gm...>
> > Subject: Re: [Jmol-users] Can't visualize molecular orbitals from
> >       GAMESS(US)      output
> > To: jmo...@li...
> > Message-ID:
> >       <AANLkTik=WOQ...@ma...<WOQi97DyHZGFhhD8OVJVCjQ5OUkow%2Bt...@ma...>
> >
> > 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                                 gu...@uw...
> 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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>
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