Dear Jörg,
Actually, I only know about stand-alone NBO5 vs NBO 3.1 as interfaced with
Gaussian, but there might be similarities with Gamess.
- The data in the FILE31 -- FILE41 files is sorted as numbered in the NBO
output.
For the NBOs first all bondsare given, followed by all core orbitals, all
lone pairs, then all Rydberg states, and finally all antibonds.
Likewise, NAOs ar sorted by atom number, then angular momentum, then
core--valence--Rydberg.
Thus, it should be very straightforward to find the number of any orbital
that you want plotted.
- In Gaussian, with the option SaveNBOs, all NBOs are reordered by their energy
for storage in the checkpoint file.
These energies are listed in the NBO output under "Natural Bond Orbitals
(Summary):".
Furthermore, Gaussian prints the new order (by rows of 10) and the labels of
the NBOs (CR/BD/LP/BD*/RY*).
Thus, one needs to do some counting to get the correct orbital number...
Does the Gamess output give any hint of such a reordering?
If you visualize the first few, do those correspond to core orbitals on the
heaviest/most electronegative atoms? That would suggest that they are sorted by
energy.
Kind regards,
Dr. Erik P.A. Couzijn
Laboratorium für Organische Chemie
ETH Zürich HCI G 204
CH-8093 Zürich
http://couzijn.125mb.com/
>________________________________
> From: Jörg Saßmannshausen <[email protected]>
>To: [email protected]
>Sent: Saturday, February 18, 2012 11:33 PM
>Subject: [Jmol-users] MO numbers in NBO outputfile different from logfile?
>
>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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