Posted by Steven Vancoillie on January 09, 2015 at 13:06:57:
In Reply to: RASSCF posted by ABID on September 07, 2014 at 12:51:28:
You are doing a multi-configurational calculation, which by its very nature will include contributions from excited configurations, you should be expecting this result?
Also, your follow-up question (SCF) doesn't seem to have anything to do with this problem?
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