Alex Granovsky
gran@classic.chem.msu.su
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
>>>>