I've found where in the GAMESS readers the MOs from the different
atomsets (frames) are loaded into only one orbital data structure.
I'm still not clear how we are associating these orbitals with a
particular atomset. Is it simply that we have an moData entry in the
auxiliary info? If so shouldn't this also have something that tells
which range of orbitals is associated with each atomset? If I can
figure that out, I think I can safely fix the problem. We need a
different set of orbitals for each atom set.
Thanks,
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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