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Re^9: Problems with SA-MCSCF Geometry optimization

lello
raffaele.borrelli@unito.it


I mean both. In our work we need to optimize the geometry
in solvent so we need SS gradients, and of course SS solvation.

Lello

On Sat Aug 31 '13 6:52pm, Alex Granovsky wrote
----------------------------------------------
>Hello,

>did you mean state-specific solvation, not gradients?

>Kind regards,
>Alex Granovsky
>
>
>On Sun Aug 25 '13 5:32pm, lello wrote
>-------------------------------------
>>Hello,

>>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,
>>Raffaele
>>
>>
>>On Fri Jul 19 '13 7:08pm, Alex Granovsky wrote
>>----------------------------------------------
>>>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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