[CP2K:7316] reference for qmmm link method

Geng Sun sungen... at gmail.com
Wed Jan 13 11:52:07 CET 2016


Teo,

Thanks,  that's very helpful.

Geng


在 2016年1月13日星期三 UTC+8下午5:57:35,Teo写道:
>
> Dear Geng Sun,
>
> the link method may not be the optimal choice for this material.
> A scheme useful for SiO2 may be relevant for your case study.
> Please, refer to : http://dx.doi.org/10.1063/1.2187485
>
> Best,
> Teo
>
> On 13 Jan 2016, at 09:29, Geng Sun <sung... at gmail.com <javascript:>> 
> wrote:
>
> Hello, everyone,
>
>     are there any references about the link types of qmmm methods in CP2K.
>
>     I want to carry out qmmm calculations for  bulk ZrO2 and using an 
> embeded model. 
>
>     only a part of the ZrO2 is described by QMMM, others by MM.  I want to 
>  know whether the link method in cp2k could handle this problem.
>
> Thanks
>
> Geng Sun  
>
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