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 <wcoleman@wellesley.edu> 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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