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Re^9: Problems with SA-MCSCF Geometry optimization

Alex Granovsky
gran@classic.chem.msu.su


Dear Lello,

This feature is planned but not in the nearest future.

Kind regards,
Alex Granovsky


On Tue Sep 3 '13 10:51am, lello wrote
-------------------------------------
>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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