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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140529/bb4e2428/attachment.html
