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Re^9: Problems with SA-MCSCF Geometry optimization

Alex Granovsky


did you mean state-specific solvation, not gradients?

Kind regards,
Alex Granovsky

On Sun Aug 25 '13 5:32pm, lello wrote

>sorry for being so late in my reply.
>I have used firefly with half success. I mean, the MCSCF+PCM
>geometry optimization works but in my case I really think that one needs state-specific gradients since we have a significant
>charge migration between the two electronic states.
>It this feature planned in the future?

>Kind regards,
>On Fri Jul 19 '13 7:08pm, Alex Granovsky wrote

>>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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