All depends on the coordinates in the file. Maybe you have 20 models, with
molecular orbitals all the way -- or there's a bug. Please do send me the
log file or put it somewhere I can be pointed to.
On Mon, Oct 4, 2010 at 12:49 PM, Marco Zimmer-De Iuliis <[email protected]
> wrote:
> 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
>> phone: 507-786-3107
>>
>>
>> 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
>>
>>
>> ------------------------------------------------------------------------------
>> 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
>> _______________________________________________
>> Jmol-users mailing list
>> [email protected]
>> https://lists.sourceforge.net/lists/listinfo/jmol-users
>>
>>
>
>
> ------------------------------------------------------------------------------
> 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
> _______________________________________________
> Jmol-users mailing list
> [email protected]
> https://lists.sourceforge.net/lists/listinfo/jmol-users
>
>
--
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
Northfield, MN 55057
http://www.stolaf.edu/people/hansonr
phone: 507-786-3107
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
------------------------------------------------------------------------------
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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