just made some more changes -- it will have to be 0 charges for frame 1 and
NBO for frame 2, with no Mulliken.
Bob
On Thu, Apr 16, 2009 at 10:05 AM, Xavier Prat-Resina
<xav...@chem.wisc.edu>wrote:
> That looks good.
> Thanks Bob!
>
> Xavier
>
> On Thu, Apr 16, 2009 at 9:22 AM, Robert Hanson <hans...@stolaf.edu> 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 <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:
>>>>>>> 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
>>>>>
>>>>>
>>>>> ------------------------------------------------------------------------------
>>>>> 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
>>
>>
>> ------------------------------------------------------------------------------
>> Stay on top of everything new and different, both inside and
>> around Java (TM) technology - register by April 22, and save
>> $200 on the JavaOne (SM) conference, June 2-5, 2009, San Francisco.
>> 300 plus technical and hands-on sessions. Register today.
>> Use priority code J9JMT32. http://p.sf.net/sfu/p
>> _______________________________________________
>> 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
>
>
> ------------------------------------------------------------------------------
> Stay on top of everything new and different, both inside and
> around Java (TM) technology - register by April 22, and save
> $200 on the JavaOne (SM) conference, June 2-5, 2009, San Francisco.
> 300 plus technical and hands-on sessions. Register today.
> Use priority code J9JMT32. http://p.sf.net/sfu/p
> _______________________________________________
> 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
------------------------------------------------------------------------------
Stay on top of everything new and different, both inside and
around Java (TM) technology - register by April 22, and save
$200 on the JavaOne (SM) conference, June 2-5, 2009, San Francisco.
300 plus technical and hands-on sessions. Register today.
Use priority code J9JMT32. http://p.sf.net/sfu/p
_______________________________________________
Jmol-users mailing list
Jmol-users@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/jmol-users
