Xavier, can you put together an output that involves dummy atoms? I see this
in the partial charge code:
// first skip over the dummy atoms
Will that be important with the NBO charges?
Bob
On Wed, Apr 15, 2009 at 10:13 AM, Xavier Prat-Resina
<xav...@chem.wisc.edu>wrote:
> 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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>>>> This SF.net email is sponsored by:
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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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>>> _______________________________________________
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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
>
>
> ------------------------------------------------------------------------------
> 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
>
>
--
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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