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 <wcole...@wellesley.edu>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 <wcole...@wellesley.edu>
>> Subject: [Jmol-users] Problem With MO Occupancy in TITLEFORMAT for
>> Radicals
>> To: jmol-users@lists.sourceforge.net
>> Message-ID:
>> <CAJvSiQcx=
>> fllnvupu8d5ggtad+yr1xh0mztxwxtec34avxy...@mail.gmail.com>
>> 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 <hans...@stolaf.edu>
>> Subject: Re: [Jmol-users] Problem With MO Occupancy in TITLEFORMAT for
>> Radicals
>> To: "jmol-users@lists.sourceforge.net"
>> <jmol-users@lists.sourceforge.net>
>> 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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