[Pw_forum] Counterpoise correction

[Ari P Seitsonen]

Dear Francis,

   When using plane waves there is no need for the counterpoise correction 
as there is no basis set superposition error (in a given cell the basis 
set does not depend on how many or which kind of atoms are in the cell). 
Please check the literature on plane wave basis sets for further 
explanation.

     Greetings from Zurich,

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
   Institut für Chemie der Universität Zürich, CH-8057 Zürich
   Tel: +41 44 63 54 497  /  Mobile: +41 79 71 90 935


On Thu, 29 May 2014, Francis Jing wrote:

> Dear all,
> 
> I want to study weak interactions using vdw-DF, and have two questions:
> 
> 1. How to do counterpoise correction?
> I have searched the manual and the web, but cannot find a detailed
> instruction.
> In the Gaussian program, it is done by setting atoms as ghost. So how can I
> use ghost atoms in PWscf?
> 
> 2. The vdw-DF already has a good description of weak interactions, so is
> there any need to do counterpoise correction?
> 
> Thanks,
> Francis
> 
> --
> Zhifeng (Francis) JingGraduate Student in Physical Chemistry
> School of Chemistry and Chemical Engineering
> Shanghai Jiao Tong University
> http://sun.sjtu.edu.cn
>