Maksim Shundalau
m.shundalau@gmail.com
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.