combine ab initio with implicit solvent

[Vladimir Rybkin]

Dear Xiaolui,

one obvious thing is that in your SCCS calculation you use a larger unit 
cell than in you explicit calculation.

Yours,

Vladimir

среда, 25 апреля 2018 г., 1:13:22 UTC+2 пользователь Xiaoliu написал:
>
> 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
>>>
>>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180425/8180b3fe/attachment.htm>