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 forces. 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? ------------------------------ &CONTROL tefield = .TRUE., dipfield = .TRUE., disk_io = 'low', &SYSTEM edir=3, emaxpos=0.65, eopreg=0.06, eamp=0, ------------------------------ 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 -- 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. Kumasi Ghana Tel: +233 243-055-717 Alt Email: esmen...@knust.edu.gh elliotsmen...@gmail.com elliotsmen...@hotmail.com _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum