working too fast.... that works now.
On Thu, Apr 16, 2009 at 2:55 PM, Xavier Prat-Resina <xav...@chem.wisc.edu>wrote:
> Bob,
> I don't know why, but with the new changes (rev. 10811) I can only load the
> gaussian file with
> the NBO filter, otherwise I get a java.lang.NullPointerException
> Is it just me?
>
> Xavier
>
>
> On Thu, Apr 16, 2009 at 1:01 PM, Robert Hanson <hans...@stolaf.edu> wrote:
>
>> 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
>>>>>>>>>
>>>>>>>>>
>>>>>>>>> ------------------------------------------------------------------------------
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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
>>>>>>>> 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
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>>>> _______________________________________________
>>>> Jmol-users mailing list
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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
>>>
>>>
>>> ------------------------------------------------------------------------------
>>> Stay on top of everything new and different, both inside and
>>> around Java (TM) technology - register by April 22, and save
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>>> 300 plus technical and hands-on sessions. Register today.
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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
>>
>>
>> ------------------------------------------------------------------------------
>> 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
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> 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
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