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
>
>
> ------------------------------------------------------------------------------
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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
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