Wonderful! Thanks!
NBO charges describe the electronic density of the molecule much better than
mulliken charges.
I noticed though that in Gaussian the filter "NBOcharges" only works for
frame 1. When I switch to frame 2 to view the
NBO orbitals it shows the mulliken charges again. Is that the expected
behavior?
Xavier
On Wed, Apr 15, 2009 at 9:00 AM, Robert Hanson <hans...@stolaf.edu> wrote:
> done.
>
> load xxx.xxx FILTER "NBOcharges"
>
> or, with the NBOs:
>
> load xxx.xxx FILTER "NBO;NBOcharges"
>
>
>
> On Mon, Apr 13, 2009 at 10:40 AM, Xavier Prat-Resina <xav...@chem.wisc.edu
> > wrote:
>
>> 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 <hans...@stolaf.edu>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
>>
>>
>> ------------------------------------------------------------------------------
>> This SF.net email is sponsored by:
>> High Quality Requirements in a Collaborative Environment.
>> Download a free trial of Rational Requirements Composer Now!
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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
>
>
> ------------------------------------------------------------------------------
> This SF.net email is sponsored by:
> High Quality Requirements in a Collaborative Environment.
> Download a free trial of Rational Requirements Composer Now!
> http://p.sf.net/sfu/www-ibm-com
> _______________________________________________
> Jmol-users mailing list
> Jmol-users@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/jmol-users
>
>
--
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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