[Pw_forum] Zero point energy correction for energy barrier calculation

[mohnish pandey]

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
>
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-- 
Regards,
MOHNISH,
-----------------------------------------------------------------
Mohnish Pandey,
PhD Student,
Center for Atomic Scale Materials Design,
Department of Physics,
Technical University of Denmark
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