[CP2K:7316] reference for qmmm link method
sungen... at gmail.com
Wed Jan 13 11:52:07 CET 2016
Thanks, that's very helpful.
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
> 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.
> Geng Sun
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