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.
On Sun Jun 23 '13 2:52am, Alex Granovsky wrote
>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.