[CP2K:2593] Multipole decoupler
teodor... at gmail.com
Thu Feb 25 21:22:59 UTC 2010
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.
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