[CP2K:2593] Multipole decoupler

Laino Teodoro teodor... at gmail.com
Thu Feb 25 21:22:59 UTC 2010

Dear Shihao,

all your questions are answered in the paper that presents this  
http://dx.doi.org/10.1063/1.470314 .

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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