[CP2K-user] [CP2K:16678] Re: Solvent specific parameters for SCCS

[Іван Войтешенко]

Dear Anton and all CP2K community,

Were you able to find parameters or recommendations for them?

Thanks!

пʼятниця, 27 січня 2017 р. о 17:34:31 UTC+2 Anton S. Lytvynenko пише:

> 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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