Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



Re^2: MCSCF + PCM

lello
raffaele.borrelli@unito.it


Hi,

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?

Lello

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


[ Previous ] [ Next ] [ Index ]           Tue May 28 '13 8:54am
[ Reply ] [ Edit ] [ Delete ]           This message read 780 times