[molpro-user] MRCI core excited state

aurora.ponzi at libero.it aurora.ponzi at libero.it
Thu Dec 17 14:20:06 GMT 2009

Dear all,I carried out MRSDCI calculations of the allyl radical core excited state and I used the 'restrict' directive in order to keep one core orbital singly occupied. The single occupation is preserved in the reference but in the following step the excitations fill the core orbital, without respecting the 'restrict' directive.

Can you help me?


Aurora Ponzi
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