[CP2K:1366] QM/MM LINK_TYPE

Laino Teodoro teodor... at gmail.com
Mon Sep 29 12:49:15 CEST 2008


GHO (Generalized Hybrid Orbitals) is not implemented.

PSEUDO is a way to use a monovalent pseudo-potential (which you will  
have to optimize by yourself)
which mimic the electronic properties of the QM atom you're cutting.

Teo


On 29 Sep 2008, at 12:43, ilya wrote:

> And what do GHO and PSEUDO mean?

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