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 <[email protected]> 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 <[email protected]
> > wrote:
>
>> 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
>>>
>>>
>>> ------------------------------------------------------------------------------
>>> Stay on top of everything new and different, both inside and
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>>> _______________________________________________
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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
>> $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
>> [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
>
>
> ------------------------------------------------------------------------------
> 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
> [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
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