please send a set of sample files to

On Sat, Feb 18, 2012 at 4:33 PM, Jörg Saßmannshausen <> 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 Saßmannshausen
University College London
Department of Chemistry
Gordon Street


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