[Jmol-users] Problem With MO Occupancy in TITLEFORMAT for Radicals

[Flick C. <wco...@we...>]

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