[Wien] About comparable energy between GGA & nlvdw

shamik chakrabarti shamik15041981 at gmail.com
Wed Mar 11 07:16:28 CET 2020


Dear Wien2k users,

                       If I want to calculate the formation energy of A
from the reaction B+C=A by the formula E(A)-E(B)-E(C) should I have to
simulate all the three components by the same correlation i.e. either by
GGA or by nlvdw (same correlation for all the components)
 OR
I should choose the correlation which gives lower energy of the components
either by GGA or by nlvdw.

The main issue is that I am talking about relative energy & not the
accurate individual energy.

Looking forward to your response eagerly.

with regards,

-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200311/3430ca11/attachment.html>


More information about the Wien mailing list