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