[Pw_forum] Counterpoise correction

[Giovanni Cantele]

On 29 May 2014, at 10:50, Francis Jing <francijing at gmail.com> 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) Jing
> Graduate Student in Physical Chemistry
> School of Chemistry and Chemical Engineering
> Shanghai Jiao Tong University
> http://sun.sjtu.edu.cn
> _______________________________________________
> 


Dear Francis,

PWscf uses plane waves which is not a localised basis set. The counterpoise method allows to correct the basis set superposition error,
arising when using finite, localised basis sets.


Giovanni

-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele

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