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Re^9: Problems with SA-MCSCF Geometry optimization

Alex Granovsky


Do you have some news and follow ups on this issue?

I'm sorry for long delay on my side and for overlooking your question.

As to equilibrium vs. non-equilibrium solvation, the solvation model
used by Firefly is the equilibrium solvation. This is why one needs
to provide static dielectric constant in $PCM.

The non-equilibrium solvation model is not implemented in Firefly.
In my opinion, for MCSCF it should be close to state-specific PCM
but using different epsilon. The difference in implementation
should be more significant for time-dependent theories like TD-DFT.

Kind regards,

On Fri Jun 28 '13 10:32am, lello wrote

>thanks for your work. I am testing the new build on my system.

>Meanwhile I'd like to have a comment on two aspects of PCM.
>The first is the state-specific solvation (i.e. having a reaction
>field consistent with the density of a specific state.)
>The second one is about the concepts of equilibrium
>and non-equilibrium solvation.
>Is it possible to have something like equilbrium and non-equilibrium
>solvation models implemented in MCSCF+PCM?
>Basically in an exact equilibrium solvation model one uses the static dielectric constant in PCM equation whereas in a non-equilibrium
>solvation one uses the "optical" part of the dielectric constant.

>I am very interested in this because I am trying to simulate the absorption lineshapes of organic dyes in solutions.


>On Sun Jun 23 '13 2:52am, Alex Granovsky wrote

>>thy the build # 7797 which has been posted today.

>>Please note the following:

>>1. The default MCSCF's PCM model was redefined to be more variational
>>and consistent with the way how gradients are computed.

>>One can resort to the older model by setting


 $pcm imcpcm=0 $end

>>(the default is imcpcm=3. Setting imcpcm to 1 or 2 is not recommended)

>>2. Some nasty bugs in computation of required matrix elements were
>>found and fixed. This means that if one was using PCM with Firefly
>>v. 8.0.0 RC it is a good idea to redo calculations.

>>Kind regards,
>>Alex Granovsky


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