combine ab initio with implicit solvent

[Vladimir Rybkin]

Dear Xiaoliu,

you need to give explicit coordinates of you LiPF6 with your DMC and use 
SCCS:
https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCCS.html

or SCRF:
https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCRF.html

Those are implicit solvent models in CP2K.

Yours,

Vladimir

четверг, 19 апреля 2018 г., 1:03:26 UTC+2 пользователь Xiaoliu написал:
>
> Dear Cp2K users,
>
> I'm working with a system of LiPF6 dissolved in DMC. I was wondering if 
> there is a way to apply ab initio on the Li ion and the DMC molecules in 
> the first solvation shell, while treat the rest of the solvent DMC with 
> polarizable continuum model (PCM). Is there any subsection in cp2k 
> complying this?
>
> Thanks in advance.
>
> Xiaoliu
>
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