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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