[CP2K:7316] reference for qmmm link method
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>
> 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.
> Geng Sun
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