[Pw_forum] London Dispersion force: DFT-D2

Elliot Menkah elliotsmenkah at yahoo.com
Tue May 3 02:41:49 CEST 2016

Hi all,
I'm trying to account for  the energy contribution of London dispersion
forces on the total energy of a hydrazine-nickel system.

Could someone please assist me as to how to account for London
dispersion forces with QE or essentially how to do a DFT-D2 calculation
with the the aim of accounting for the energy contribution of dispersion

When I correct the net-surface dipole on a system by using the variables
and values below, does it affect the energy from dispersion forces, if
so, how?
How does correcting the net-surface dipole relate to accounting for
dispersion forces?

tefield = .TRUE.,
       dipfield = .TRUE.,
       disk_io = 'low',


I'm basically trying to account for London dispersion forces on a
hydrazine-nickel system.
Any info to help my computation would be gladly appreciated.
Thank you

Kind Regards,

Elliot S. Menkah, AMRSC
Research Student - Computational Chemistry/ Computational Material Science
Theoretical and Computational Chemistry Lab.
Dept. of Chemistry
Kwame Nkrumah University of Sci. and Tech.

Tel: +233 243-055-717

Alt Email: esmenkah at knust.edu.gh
           elliotsmenkah at gmail.com
           elliotsmenkah at hotmail.com

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