send me a sample file, please - I probably never had a triplet to work with.
On Thu, Feb 6, 2014 at 1:06 PM, Flick Coleman <[email protected]>wrote:
> 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
>
>
>
>
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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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