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Re: A question about XMCQDPT2

Alex Granovsky
gran@classic.chem.msu.su


Dear Maksim,

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
-----------------------------------------------
>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.


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