QM/MM LINK_TYPE

ilya ily... at gmail.com
Mon Sep 29 12:57:28 CEST 2008


Thank you Teo!

On Sep 29, 2:49 pm, Laino Teodoro <teodor... at gmail.com> wrote:
> 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?


More information about the CP2K-user mailing list