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 <hansonr@stolaf.edu> wrote:
please send a set of sample files to hansonr@stolaf.edu


On Sat, Feb 18, 2012 at 4:33 PM, Jörg Saßmannshausen <j.sassmannshausen@ucl.ac.uk> 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: j.sassmannshausen@ucl.ac.uk
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



--
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