Flick, I can't find orbital occupancies in
CH3DOUBLETSP.LOG
Can you? Am I supposed to figure this out from electron counts and
degeneracies?
Bob
On Mon, Feb 10, 2014 at 8:25 AM, Flick Coleman <[email protected]>wrote:
> Bob - sorry for the delay - my response was too large and was rejected, I
> just found that out.
>
> Thanks for your reply. www.flicksstuff.com/jsmol/doubletandtriplet.htmlshows
> CH3 (doublet) and O2 (triplet). Both end up with all occupied
> orbitals fully occupied, and hence an incorrect number of electrons - there
> seem to be only two possibilities for any orbital, 0 or 2. I get the same
> results if I upload the two LOG files to your system at
> http://chemapps.stolaf.edu/jmol/jsmol/jsmol.htm.
>
> Cheers,
>
> Flick
>
> _______________
> William F. Coleman
> Professor Emeritus of Chemistry
> Wellesley College
> Wellesley MA 02481
>
> www.flicksstuff.com/photos/pictures.html
>
>
>
> On Fri, Feb 7, 2014 at 11:22 AM, Flick Coleman <[email protected]>wrote:
>
>> Bob - Thanks for your reply.
>> www.flicksstuff.com/jsmol/doubletandtriplet.html shows CH3 (doublet) and
>> O2 (triplet). Both end up with all occupied orbitals fully occupied -
>> there seem to be only two possibilities for any orbital, 0 or 2. I get the
>> same results if I upload the two LOG files to your system at
>> http://chemapps.stolaf.edu/jmol/jsmol/jsmol.htm.
>>
>> Attached is a zip-file containing the pieces for doubletandtriplet.htm.
>>
>>
>>
>> Cheers,
>>
>> Flick
>>
>> _______________
>> William F. Coleman
>> Professor Emeritus of Chemistry
>> Wellesley College
>> Wellesley MA 02481
>>
>>
>>>
>>>
>>> ------------------------------
>>>
>>> Message: 5
>>> Date: Thu, 6 Feb 2014 14:06:03 -0500
>>> From: Flick Coleman <[email protected]>
>>> Subject: [Jmol-users] Problem With MO Occupancy in TITLEFORMAT for
>>> Radicals
>>> To: [email protected]
>>> Message-ID:
>>> <CAJvSiQcx=
>>> [email protected]>
>>> Content-Type: text/plain; charset="iso-8859-1"
>>>
>>> Hi,
>>>
>>> While putting a talk together to introduce some basic concepts I noticed
>>> that the occupancy of the MOs in dioxygen had no singly occupied ones in
>>> J(S)mol. It also gave a total of 18 electrons as if it was F2 rather
>>> than
>>> O2. I used the latest Jmol/JSmol files with Gaussian .LOG files at
>>> various
>>> levels of calculation - all producing the same effect. This seems to be
>>> a
>>> similar problem for all radicals - triplets, doublets, quartets, etc.
>>>
>>> Is there something obvious that I am missing?
>>>
>>> Cheers,
>>>
>>> Flick
>>>
>>> _______________
>>> William F. Coleman
>>> Professor Emeritus of Chemistry
>>> Wellesley College
>>> Wellesley MA 02481
>>> -------------- next part --------------
>>> An HTML attachment was scrubbed...
>>>
>>> ------------------------------
>>>
>>> Message: 6
>>> Date: Thu, 6 Feb 2014 16:37:29 -0600
>>> From: Robert Hanson <[email protected]>
>>> Subject: Re: [Jmol-users] Problem With MO Occupancy in TITLEFORMAT for
>>> Radicals
>>> To: "[email protected]"
>>> <[email protected]>
>>> Message-ID:
>>> <
>>> caf_yuvv5h7+rpm75txqdorbhnhdwsa0nvkgmrbqpijvhga8...@mail.gmail.com>
>>> Content-Type: text/plain; charset="iso-8859-1"
>>>
>>> send me a sample file, please - I probably never had a triplet to work
>>> with.
>>>
>>>
>>>
>>>
>>>
>>
>
>
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--
Robert M. Hanson
Larson-Anderson Professor of Chemistry
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr
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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