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
On Mon, Oct 4, 2010 at 1:22 PM, Robert Hanson <[email protected]> wrote:
> Make sure you are looking at the right model. The Gamess output might
> involve a starting input model followed by the others.
>
> try
>
> model 1.2
>
> and then look at the menu.
>
> Send me the log file if that does not work.
>
> Bob
>
> On Mon, Oct 4, 2010 at 12:19 PM, Marco Zimmer-De Iuliis <
> [email protected]> wrote:
>
>> Hello all,
>>
>> As far as I understand it, Jmol should be able to display molecular
>> orbitals from the output of a GAMESS(US) calculation (.log file).
>>
>> I have tried a number of different calculations (DFT geometry
>> optimizations, energy caluclations, freuqency analysis) and when I open
>> these files in Jmol, the "Molecular Orbitals" part of the menu is greyed
>> out.
>>
>> I also took the examples from the Jmol wiki page and tried those and I get
>> the same thing.
>>
>> How can I visualize molecular obritals? Why is this section greyed out?
>> I am using Jmol 12.0.10.
>>
>> Thanks,
>> Marco
>>
>>
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>
>
> --
> Robert M. Hanson
> Professor of Chemistry
> St. Olaf College
> 1520 St. Olaf Ave.
> Northfield, MN 55057
> http://www.stolaf.edu/people/hansonr
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>
>
> If nature does not answer first what we want,
> it is better to take what answer we get.
>
> -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
>
>
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Virtualization is moving to the mainstream and overtaking non-virtualized
environment for deploying applications. Does it make network security
easier or more difficult to achieve? Read this whitepaper to separate the
two and get a better understanding.
http://p.sf.net/sfu/hp-phase2-d2d
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