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Re^9: Problems with SA-MCSCF Geometry optimization

Alex Granovsky
gran@classic.chem.msu.su


Hello,

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,
Alex


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

>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.

>Thanks,
>Raffaele

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

>>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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