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thanks for the reply. Actually it might be a good idea to
implement a state-specific solvation for MCSCF.
An interesting case is when a system has an excited state with
a charge-transfer character. In that case using an average density
might give an unexpected result, but I might be wrong.

Concerning the gradients, is there a theoretical reason why
they should be disabled? or is it just a technical problem?


On Tue May 28 '13 1:18am, Alex Granovsky wrote

>at present, the reaction field is always generated using a state-
>averaged density matrix. We can consider implementation of an
>alternative MCSCF+PCM scheme which will use state-specific density
>matrix to compute the reaction field. This will disable semi-numerical
>gradients though.

>Kind regards,
>Alex Granovsky
>On Mon May 27 '13 10:25pm, lello wrote
>>I have a general question. In a SA-MCSCF + PCM calculation,
>>is there a way to specify for which root the reaction filed has
>>to be calculated?


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