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Some questions about MCQDPT theory

Solntsev Pasha

Dear Alex.

Could you clarify couple questions to me, please.

Q1: Is there any difference between kstate(1)=1,1,1,0,1 and kstae(1)=1,1,1,1,0 for XMCQDPT. Since Heff has the same size, i am a little bit confused, especially after reading of the manual from GAMESS-US. I don't understand how can we use correctly kstate array, while situation with nstate absolutely clear (nstate == Heff)

Q2: Is there any correlation between nstate (SA-CASSCF) and Hef. Thus, if Heff <= nstate then no problem at all. But if Heff > nstate i am confused about eigenvalues of Hef and nature of "extra" states from CAS-CI side. Could you give, please, some advice if any, about correlation between nstate (CAS-CI) and Heff.

Q3: Is it good idea to do SA-CASSCF/XMCQDPT via singlets and triplets simultaneously in case of high spin-orbit coupling. Actually, i am going to check singlets only and singlets-triplets, but maybe it make no sense.

Thank you.


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