lello
raffaele.borrelli@unito.it
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
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>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
>>>