<div><br></div>Dear Manjo<div><br></div><div>QE can calculate semi-empirical dispersion term, setting "london=.true." you can include such interaction which is weakly calculated by pure DFT in your calculations. I hope it helps.</div>
<div>For details please see</div><div><br></div><div><a name="london" style="font-family:arial,helvetica,sans-serif;font-size:medium;background-color:rgb(255,235,198)"><table width="100%" style="border:2px solid rgb(181,181,0);margin-bottom:10px;table-layout:auto;background-color:rgb(255,255,255)">
<tbody><tr><td align="left" valign="top" colspan="2"><blockquote><pre>S. Grimme, J. Comp. Chem. 27, 1787 (2006), and
V. Barone et al., J. Comp. Chem. 30, 934 (2009)</pre></blockquote></td></tr></tbody></table></a></div><div><br></div><div><br></div><div> Best Wishes, m<br>
<br> <br> <br><br><br>----------------------------------------<br>Masoud Nahali<br>SUT<br><a href="mailto:masoud.nahali@gmail.com" target="_blank">masoud.nahali@gmail.com</a> <br>
<a href="http://alum.sharif.edu/~m_nahali" target="_blank">alum.sharif.edu/~m_nahali</a> <div><br><br></div><br>
<br><br><div class="gmail_quote">On Sun, Aug 12, 2012 at 9:37 AM, Manoj wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
<br>
Dear users<br>
In my calculation with carbon chain between 9<br>
to 12 carbon atoms I have to include Van der walls interaction and I am not<br>
clear about it's inclusion in DFT. What all are the key words<br>
and parameters for that and how effective is the implementation? Can<br>
anyone shed some light in to this.<br>
<br>
Thanking all in advance<br>
Manoj<br>
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