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Re: MCSCF + PCM

Alex Granovsky
gran@classic.chem.msu.su


Hello,

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
--------------------------------------
>Hi,
>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?

>Lello


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