Ceilidh ... XMCQDPT2 for ALDET state-averaged results

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XMCQDPT2 for ALDET state-averaged results

I have performed state-averaged calculations by using CISTEP=ALDET. The density was averaged over two states, namely, singlet and triplet, with the same Sz=0. The problem is I cannot do XMCQDPT2 calculations for both states at once based on averaged density from above ALDET-calculations.
I understand that these states should not be mixed in Heff. The idea was (and is) to estimate both states with the same quality. Because, if I do all calculations (CASSCF followed by MRPT) for each state separately as state-specific ones, I will get, strongly speaking, different quality of description for different states.

Can someone help me to overcome this problem?

thank you very much in advance!
Andrey

Fri May 28 '10 4:54pm

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