Xavier, take a look now. The charges were beta-spin charges. I've corrected
that, and yes, I think it will be nice to have Mulliken charges in frame 1
and NBO charges in frame 2. Let's leave it that way. Interesting comparison.
On Thu, Apr 16, 2009 at 8:54 AM, Robert Hanson <hans...@stolaf.edu> wrote:
> 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
>>>>>
>>>>>
>>>>> ------------------------------------------------------------------------------
>>>>> This SF.net email is sponsored by:
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>>>>> Download a free trial of Rational Requirements Composer Now!
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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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>>>> _______________________________________________
>>>> Jmol-users mailing list
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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
>
--
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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