Dear Pallavi,<br><br>I think you need to calculate the vibrational frequencies of the reactant and transition state which is explained in the link below<br><b><a href="http://www.stanford.edu/~hkulik/www/Tutorials/Entries/2011/12/27_Vibrational_properties_of_molecules.html">http://www.stanford.edu/~hkulik/www/Tutorials/Entries/2011/12/27_Vibrational_properties_of_molecules.html</a></b><br>
<br>Then you can calculate the zero point correction in your barriers using a small piece of code the link of which is given below :)<br><br><b><a href="http://www.stanford.edu/~hkulik/www/Tutorials/Entries/2011/12/27_Vibrational_properties_of_molecules.html">http://www.stanford.edu/~hkulik/www/Tutorials/Entries/2011/12/27_Vibrational_properties_of_molecules.html</a></b><br>
<br><div class="gmail_quote">On Wed, Feb 6, 2013 at 8:31 AM, Pallavi Bothra <span dir="ltr"><<a href="mailto:pallavi.bothra43@gmail.com" target="_blank">pallavi.bothra43@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Sir,<br>            I have calculated reaction pathway using NEB method. I read in one paper to reduce the energy barrier 'zero point energy corrections' need to be done. But may I know how this is implemented in Quantum espresso and how to calculate it.<br>

<br>Thanks in advance<span class="HOEnZb"><font color="#888888"><br><br>Pallavi Bothra<br>Ph.D student<br>JNCASR, Bangalore<br>
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Mohnish Pandey,<br>PhD Student,<br>Center for Atomic Scale Materials Design,<br>Department of Physics,<br>Technical University of Denmark<br><div>-----------------------------------------------------------------</div>