Alright, I'll look at that. But don't you want:
___ LUMO
_|_ _|_ SOMO(1) SOMO(2)
_||_ HOMO
?
On Mon, Feb 10, 2014 at 9:10 PM, Flick Coleman <[email protected]>wrote:
> Bob - at least for Gaussian files I don't find simple table of
> occupancies. There are a number of times that occupancy is referred to,
> but always a little indirectly. Perhaps the most easily converted to our
> need is near the end of the file where there is a line that for the CH3
> neutral doublet says "Sum of Mulliken atomic spin densities = 1.00000"
> and says the sum is 2.00000 for oxygen (and would say sum = 3 for the Cr3+
> ion). That tells you how many unpaired electrons there are, so in the case
> of a doublet (sum = 1) you can adjust the HOMO to 1 in the %O output in the
> TITLEFORMAT. For a triplet (sum = 2) the HOMO and HOMO-1 would each have 1
> electron, etc. I think that this would be independent of degeneracies, as
> long as you drop one electron from the HOMO, followed by HOMO-1, followed
> by HOMO-2 etc.
>
> Cheers,
>
> Flick
>
> _______________
> William F. Coleman
> Professor Emeritus of Chemistry
> Wellesley College
> Wellesley MA 02481
>
> www.flicksstuff.com/photos/pictures.html
>
>
>
> On Mon, Feb 10, 2014 at 9:25 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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