To anyone out there who's had non-aufbau systems:
I'm going to try to use the OCCUPATIONS block, but the manual is
very vague about specifying the irrep and orbitalnumbers keys. Here's my
I'm running geometry optimizations on a series of D4h structures,
and I don't know how the orbital stacks are going to come out before the
calculation is complete. Each optimization has a different metal, and I'm
waiting for the job to tell me the orbital stacks. In two of these
systems, under a restricted calculation, I get a non-aufbau orbital
manifold. I'm assuming the only way to deal with the non-aufbau problem is
to tell the program to build things up aufbau with the OCCUPATIONS
keyword, but it seems this requires me to know what the orbital stack is
ahead of time.
The way I'm reading the manual, I should know all the
orbitalnumbers and their energies in order to supply the correct electron
Can someone please help or offer suggestions?
Department of Chemistry
The Ohio State University
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"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."
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Received on 2003-05-27 00:32:28
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