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Re: [Jmol-users] MO numbers in NBO outputfile different from logfile? Robert Hanson Sun Feb 19 20:00:26 2012

a thought: when you are loading the GAMESS output, are you using FILTER
"NBO" ? If you don't you get all the orbitals, and the NBO orbitals are
after the others.



On Sun, Feb 19, 2012 at 9:49 PM, Robert Hanson <[EMAIL PROTECTED]> wrote:

> please send a set of sample files to [EMAIL PROTECTED]
>
>
> On Sat, Feb 18, 2012 at 4:33 PM, Jörg Saßmannshausen <
> [EMAIL PROTECTED]> wrote:
>
>> Dear all,
>>
>> I was playing around with a relative 'new' feature of JMOL. I have found
>> out
>> tonight whilst I was struggling to get some NBO orbitals drawn that JMOL
>> now
>> can load the output files of the NBO5 program directly instead of loading
>> the
>> log-file of the calculation. That is great!
>>
>> However, I am a bit puzzled. If I am loading the log file of a GAMESS
>> calculation and I issue:
>> $ frame 1.2; isosurface t2 cutoff 0.05 mo 121 fill translucent 0.5
>>
>> I get the correct orbital. So far, so good.
>> However, if I am loading the nbo.31 file and issue the same command, I
>> get a
>> complete different orbital drawn. Somehow there seems to be no correlation
>> between the orbital numbers in the log file and the ones in the nbo.31 -
>> nbo.41
>> files. Is that the way one would expect it? How would I then find out
>> which
>> orbital number I need to supply when I want to use the nbo.31 - nbo.41
>> files?
>>
>> All the best from London!
>>
>> Jörg
>>
>>
>> --
>> *************************************************************
>> Jörg Saßmannshausen
>> University College London
>> Department of Chemistry
>> Gordon Street
>> London
>> WC1H 0AJ
>>
>> email: [EMAIL PROTECTED]
>> web: http://sassy.formativ.net
>>
>> Please avoid sending me Word or PowerPoint attachments.
>> See http://www.gnu.org/philosophy/no-word-attachments.html
>>
>>
>> ------------------------------------------------------------------------------
>> Virtualization & Cloud Management Using Capacity Planning
>> Cloud computing makes use of virtualization - but cloud computing
>> also focuses on allowing computing to be delivered as a service.
>> http://www.accelacomm.com/jaw/sfnl/114/51521223/
>> _______________________________________________
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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
>



-- 
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
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