That looks good.
Thanks Bob!
Xavier
On Thu, Apr 16, 2009 at 9:22 AM, Robert Hanson <[email protected]> wrote:
> 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 <[email protected]> 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 <
>> [email protected]> 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 <[email protected]>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 <
>>>> [email protected]> 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 <[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
>>>>>>
>>>>>>
>>>>>> ------------------------------------------------------------------------------
>>>>>> 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!
>>>>> http://p.sf.net/sfu/www-ibm-com
>>>>> _______________________________________________
>>>>> Jmol-users mailing list
>>>>> [email protected]
>>>>> 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
>>>>
>>>>
>>>> ------------------------------------------------------------------------------
>>>> 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
>>>> [email protected]
>>>> 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
>>> [email protected]
>>> 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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>
--
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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