[CP2K:7316] reference for qmmm link method

Teodoro Laino teodor... at gmail.com
Wed Jan 13 10:57:30 CET 2016


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 <http://dx.doi.org/10.1063/1.2187485>

Best,
Teo

> On 13 Jan 2016, at 09:29, Geng Sun <sungen... at gmail.com> 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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