[CP2K:371] Re: vdw correction

lmliu lml... at gmail.com
Wed Oct 31 17:34:20 UTC 2007

Dear Fawzi and Teo,

Thanks for your answers. Sorry, I do not express my meaning clearly.
I just mean the simple classical forcefield terms to deal with van der waals
corrections as CPMD (M. Elstner *et al.* J. Chem. Phys. *114*, 5149
(2001),W. T. M. Mooij *et al.* J. Phys. Chem A *103*,:9872 (1999) ).
 Considering MM has been well implanted in CP2K, it should be not difficult
to add an empirical formula of an *R*?C6 term.


2007/10/31, Teodoro Laino <teodor... at gmail.com>:
> Unless you don't do isolated system the pseudo that Fawzi is mentioning
> are totally unusable for cp2k.The calculation becomes incredibly expensive
> due to the non-local part of the PP.
> teo
> On 31 Oct 2007, at 18:14, Fawzi Mohamed wrote:
> the way cp2k handles the pseudo, maybe someone more familiar with it
> can comment.
> >
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