combine ab initio with implicit solvent

[Xiaoliu]

Dear Vladimir,

Thank you for your advice. I applied SCCS model on ab initio calculation, 
and found out the computational efficiency of the SCCS is about the same as 
treating the whole solution with ab initio. Is it what it's supposed to be? 
I think that the semi-empirical model should run much faster compared with 
full HF method.

Here're my input files for the implicit solvent and the explicit one.

Thanks,
Xiaoliu



On Thursday, April 19, 2018 at 3:32:07 AM UTC-5, Vladimir Rybkin wrote:
>
> 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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