Bob,
when applying the NBO filter, would it be possible to display NBO charges
instead of mulliken?
Natural Population
| Natural ---------------------------------------------
Atom No Charge Core Valence Rydberg Total
--------------------------------------------------------------------
S 1 2.57261 9.99930 3.21446 0.21363 13.42739
Xavier
On Sat, Apr 11, 2009 at 7:40 PM, Robert Hanson <[email protected]> wrote:
> Jmol users --
>
> Jmol now displays NBOs in GAMESS and Gaussian if the NBO "AONBO" option is
> included.
>
> See examples at http://chemapps.stolaf.edu/jmol/docs/examples-11/new.htm
>
> If people can find me examples of output for QChem, I can try them as well.
> The version at that site might even work with QChem already; I don't know.
>
> Bob
>
> --
> 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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--
Xavier Prat-Resina
Research Associate
Journal of Chemical Education and University of Wisconsin
209 N. Brooks St. Madison, WI 53715-1116
Tel: 608 8901702 // Fax: 608 2627145
e-mail: xavier ( ) chem.wisc.edu ; skype: xavierprat
http://x.prat.resina.googlepages.com
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