[Pw_forum] Dispersion Correction

[Daniel Forrer]

Dear TAE BUM LEE,
It is the sum over all the atomic pairs. To compute the interaction between,
e.g. two molecules one has to compute the energy of the dimer and subtract
the energy of the two isolated fragments.

hope this helps

daniel

2011/1/5 TAE BUM LEE <taebumlee at gmail.com>

> Hi,
>
> In PBE with Dispersion Correction, what is exact meaning of "Dispersion
> Correction" in output? Is it only for dispersion interaction energy or any
> interatomic interaction after dispersion?
>
> ########################################
> TAE BUM LEE
> Dept. Chemistry. & Biochemistry
> Auburn Univ. AL. 36849
> TEL.: 334-844-6912
> e-mail: taebumlee at gmail.com
> ########################################
>
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-- 
 ----------------------------------

  Daniel Forrer
  Dipartimento di Scienze Chimiche
  Università degli Studi di Padova
  V. Marzolo 1, Padova
  mail   daniel.forrer at unipd.it
  tel.   +39 049 8275166

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