[gpaw-users] basis set superposition errors in finite difference mode GPAW calculations?

[Misha Monder]

Hello all,

I am using GPAW to do electronic structure calculations for a set of adsorption 
reactions on a Ni 111 surface. I am using the RPBE functional in fd mode, a 
2x2x3 unit cell, a 6x6x1 k-point mesh, and a grid spacing of 0.2 Angstrom. 


Do I need to worry about basis set superposition errors for these grid based 
calculations? My understanding is that these need to be corrected for LCAO 
calculations as given here: 
https://wiki.fysik.dtu.dk/gpaw/documentation/lcao/lcao.html

I ask because of a referee's comments to a submitted journal article on "... the 
neglect of BSSE (basis set superposition error) corrections in the calculations 
of delta_E for the aforementioned reactions. The basis sets used in this 
calculations are real space based and the treatment of BSSE could be important." 


Any input is greatly appreciated.

Thank you.

Misha

-- 
Misha Monder
Post doctoral fellow
Queen's - RMC Fuel Cell Research Centre and
Department of Chemical Engineering, Queen's University
Kingston, ON, Canada
www.fcrc.ca