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Re: Additional XMCQDPT questions

sanya
sanya@photonics.ru

>My question is: is it common for high-lying states to be so important? Or does it rather show a problem with the underlying CASSCF states?

It is not infrequent. This happens.

As for your second question, I'd use WSTATE(1)=1,1,1,1,1,1,1,1,1,1,1,1,1 in $DET, WSTATE(1)=1,1,1,1,1,1,1,1,1,1,1,1,1,-0 and AVECOE(1)=1,1,1,1,1,1,1,1,1,1,1,1,1,-0 in $XMCQDPT. Or, at least, only WSTATE(1)=1,1,1,1,1,1,1,1,1,1,1,1,1 in $DET. Next, examine carefully the resulting states, because they may flip. After that, configure WSTATE and AVECOE in $XMCQDPT appropriately.

One more way is to use fractional weights in the WSTATE(1) in $DET: WSTATE(1)=1.,1.,1.,0.1,1.,1.,0.1,0.1,0.1,1.,1.,1.,1.

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