It seems that the first and last frame in GAMESS.log files get all
the MOs in the file associated with them. Thus in a typical geometry
optimization, the initial guess geometry has both the initial guess
orbitals and the orbitals for the final optimized geometry associated
with it. The last frame (the optimized geometry) has the same set.
I think the proper behavior would be to have the initial guess MOs
associated only with the first frame and the final orbitals with the
optimized geometry. There is a GAMESS option to have orbitals
printed for each step in the geometry optimization, so it would be
good to get the correlation of MO with geometry correct. Otherwise
one could potentially have a massive number of orbitals associated
with each frame.
I noticed this because the list of orbitals in the popup menu has two
sets of negative orbitals. I'm not sure whether this has been
happening all along or is new. It definitely exists in 11.6 and 11.7.
It wasn't obvious to me where the decision of which frame (atomset?)
the orbitals are associated with is made. If the solution is obvious
to someone please fix. If not, can someone point me in the right
direction?
Jonathan
Dr. Jonathan H. Gutow
Chemistry Department [email protected]
UW-Oshkosh Office:920-424-1326
800 Algoma Boulevard FAX:920-424-2042
Oshkosh, WI 54901
http://www.uwosh.edu/faculty_staff/gutow/
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