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Solntsev Pasha
solntsev@univ.kiev.ua

I looked over documentation available for ISC and couldn't find information about location of ISC at XMCQDPT level of theory. I know we can't include singlets and triplets simultaneously into Heff and it seems ISC location is not possible with XMCQDPT code. But maybe i just missed something.

Also i would like to clarify. What is a difference between istate from $TDDFT part and $NUMGRD.

Thank you.

Pavel.

[ This message was edited on Thu Nov 15 '12 at 7:19pm by the author ]