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|Link||Post Time||Author||Message Excerpt|
|169||26 May 2006, 03:05 PM CEST||duncan50||I am working on open shell metalloporphyrin calculation.
After defining the electronic structure with occupation command and
geometry optimization. Now I'm trying to do frequency calculation to
exam whether the structure I got is lowest in energy.
And here is the question, how can I define the electronic state when
doing frequency calculation?
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