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Alex Granovsky
gran@classic.chem.msu.su

there are multiple ways how XMCQDPT2 can be used, exactly as
there are multiple ways how underlying MCSCF can be used.

Most often, the purpose of XMCQDPT2 is to get a balanced treatment
of both ground and excited states.

Kind regards,
Alex Granovsky



On Mon Aug 3 '15 8:22am, Maksim Shundalau wrote
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>Dear Alex,

>From a colleague I heard the opinion, that the XMCQDPT2 approximation is oriented on calculations rather excited states than the ground state.
>What do you think about it?

>Kind regards,
>Maksim Shundalau.