Solvent specific parameters for SCCS
Anton S. Lytvynenko
tenebrosu... at gmail.com
Fri Jan 27 16:34:31 CET 2017
Dear CP2K community,
I would ask if there are any available parameters for different
solvents for SCCS solvation model implemented in CP2K?
The manual suggests to set alpha and beta solvent-specific ones by user.
The original paper by Andreussi (and further generalization for charged
systems) contains description of the method and a parametrization for water
only w.r.t. calculated PCM energies -- while no values are outlined as
"recommended", beta = 0 and alpha+gamma = 12 dyn/cm may be extracted from
the text. Further literature search gave poor yields too.
If I need this model e.g. for processes in DMF, acetonitrile or so (both
finite and periodic systems are targeted), should I provide and report my
own parametrization for these solvents on some set of molecules and use for
my work, or there are some established values reported elsewhere that I
Thanks in advance!
Anton S. Lytvynenko,
L.V. Pisarzhevskii Institute of Physical Chemistry of the National Academy
of Sciences of Ukraine.
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