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 
just missed?

Thanks in advance!

Yours sincerely,
Anton S. Lytvynenko,
L.V. Pisarzhevskii Institute of Physical Chemistry of the National Academy 
of Sciences of Ukraine.

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