Hi everyone,
        I've recently run a spin unrestricted calculation on a
system, and have come out with a slightly unusual output with respect to the numbering
of the alpha and beta spin orbitals. The orbitals for alpha are arranged
nicely, in bands which make sense for my compound; the beta orbitals are
arranged the same way. HOWEVER, when I compare some of the orbitals, the
numberings do not match. Here is what I mean:

alpha spin orbitals

12 B1.u D:xz mainly in character

13 B1.u D:xy mainly in character

beta spin orbitals

12 B1.u D:xy mainly in character

13 B1.u D:xz mainly in character

        So, 12 B1.u alpha is associated with 13 B1.u beta, and vice versa.
Why is this happening? Shouldn't 12 B1.u alpha match with 12 B1.u beta?

        Beyond this, the results of the job appear to be good, solid
results. This appears to be a numbering issue, or a lack of understanding
on my part.

Thanks for your time,

Jason

*********************************
Jason D'Acchioli
Graduate Student
Department of Chemistry
The Ohio State University
120 West 18th Avenue
Box 74
Columbus, Ohio
43210

"Don't let Krusty's death get you down, boy. People die all the time, just like that.
Why, you could wake up dead tomorrow! Well, good night."
- Homer Simpson
Received on 2003-11-11 22:47:38