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Re: ISC using XMCQDPT

Alex Granovsky
gran@classic.chem.msu.su


Dear Pavel,

With current Firefly's XMCQDPT2 code it is only possible to locate
ISCs for states of the same multiplicity. For states of different
multiplicity you need to use an external driving program.

All the best,
Alex




On Thu Nov 15 '12 7:19pm, Solntsev Pasha wrote
----------------------------------------------
>Dear Alex.

>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.

>


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