[CP2K-user] [CP2K:16685] Re: Solvent specific parameters for SCCS

[Anton Lytvynenko]

Dear all,

The only source I've found was Hille et al., J. Chem. Phys. 150, 041710 
(2019); doi: 10.1063/1.5050938

The authors derive parameters for a number of non-aqueous solvents.

Yours,
Anton

вівторок, 8 березня 2022 р. о 12:09:16 UTC+1 isvoit... at gmail.com пише:

> 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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