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Re^9: Problems with SA-MCSCF Geometry optimization

lello
raffaele.borrelli@unito.it


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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