Dear Pallavi, I think you need to calculate the vibrational frequencies of the reactant and transition state which is explained in the link below * http://www.stanford.edu/~hkulik/www/Tutorials/Entries/2011/12/27_Vibrational_properties_of_molecules.html *
Then you can calculate the zero point correction in your barriers using a small piece of code the link of which is given below :) * http://www.stanford.edu/~hkulik/www/Tutorials/Entries/2011/12/27_Vibrational_properties_of_molecules.html * On Wed, Feb 6, 2013 at 8:31 AM, Pallavi Bothra <pallavi.bothra43 at gmail.com>wrote: > Dear Sir, > 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. > > Thanks in advance > > Pallavi Bothra > Ph.D student > JNCASR, Bangalore > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Regards, MOHNISH, ----------------------------------------------------------------- Mohnish Pandey, PhD Student, Center for Atomic Scale Materials Design, Department of Physics, Technical University of Denmark ----------------------------------------------------------------- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130206/5407fa9f/attachment.html
