combine ab initio with implicit solvent
rybk... at gmail.com
Wed Apr 25 10:27:12 UTC 2018
one obvious thing is that in your SCCS calculation you use a larger unit
cell than in you explicit calculation.
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.
> 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
>> or SCRF:
>> Those are implicit solvent models in CP2K.
>> 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.
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