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Re^2: A question about XMCQDPT2

Maksim Shundalau
m.shundalau@gmail.com



Dear Alex,

Thank you very much.

Kind regards,
Maksim Shundalau.




On Wed Aug 5 '15 6:18am, Alex Granovsky wrote
---------------------------------------------
>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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