<html><head><meta http-equiv="Content-Type" content="text/html charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><br><div><div>On 29 May 2014, at 10:50, Francis Jing <<a href="mailto:francijing@gmail.com">francijing@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div dir="ltr"><div>Dear all,</div><div><br></div><div>I want to study weak interactions using vdw-DF, and have two questions:</div><div><br></div><div>1. How to do counterpoise correction?</div><div>I have searched the manual and the web, but cannot find a detailed instruction.</div>
<div>In the Gaussian program, it is done by setting atoms as ghost. So how can I use ghost atoms in PWscf?</div><div><br></div><div>2. The vdw-DF already has a good description of weak interactions, so is there any need to do counterpoise correction?</div>
<div><br></div>Thanks,<br clear="all"><div>Francis</div><div><br></div>-- <br><div dir="ltr"><font face="georgia, serif">Zhifeng (Francis) Jing</font><div><font face="georgia, serif">Graduate Student in Physical Chemistry<br>
</font><div><font face="georgia, serif">School of Chemistry and Chemical Engineering</font></div><div><font face="georgia, serif">Shanghai Jiao Tong University</font></div></div><div><a href="http://sun.sjtu.edu.cn/" target="_blank"><font face="georgia, serif">http://sun.sjtu.edu.cn</font></a></div>
</div>
</div>
_______________________________________________<br><br></blockquote><br></div><div><br></div><div>Dear Francis,</div><div><br></div><div>PWscf uses plane waves which is not a localised basis set. The counterpoise method allows to correct the basis set superposition error,</div><div>arising when using finite, localised basis sets.</div><div><br></div><div><br></div><div>Giovanni</div><br><div apple-content-edited="true">
-- <br><br>Giovanni Cantele, PhD<br>CNR-SPIN<br>c/o Dipartimento di Fisica<br>Universita' di Napoli "Federico II"<br>Complesso Universitario M. S. Angelo - Ed. 6<br>Via Cintia, I-80126, Napoli, Italy<br>e-mail: <a href="mailto:giovanni.cantele@spin.cnr.it">giovanni.cantele@spin.cnr.it</a><br>Phone: +39 081 676910<br>Skype contact: giocan74<br><br>ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009">http://www.researcherid.com/rid/A-1951-2009</a><br>Web page: <a href="http://people.na.infn.it/~cantele">http://people.na.infn.it/~cantele</a><br>
</div>
<br></body></html>