Multipole decoupler

shihao shi... at gmail.com
Thu Feb 25 22:41:03 CET 2010


Hi Teo,

If my understanding is correct, the paper is quite general.  In
principle, the multipole can be expanded to any orders, but there must
be a maximum in cp2k.

Could you give me some more clues?

Thanks.
Shihao


On Feb 25, 4:22 pm, Laino Teodoro <teodor... at gmail.com> wrote:
> Dear Shihao,
>
> all your questions are answered in the paper that presents this  
> implementation:http://dx.doi.org/10.1063/1.470314.
> Regards,
> Teo
>
> On 25 Feb 2010, at 21:07, shihao wrote:
>
>
>
> > Hi there,
>
> > I have some questions on the Multipole decoupler for QM/MM.  I
> > couldn't find any information on the order of expansion in the fitting
> > process.  Is it expanded to quardrupole by default?  If so, is there
> > any way to use a higher order?  Another question: did you use the
> > multipoles of each QM molecule or the whole QM cell?
>
> > Thanks in advance.
>
> > Regards,
> > Shihao
>
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