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

[Nichols A. Romero]

Misha,

I don't know what this referee is talking about. BSSE applies to
basis which are attached to atoms, e.g. Gaussian, LCAO, etc.

----- "Misha Monder" <misha_monder at yahoo.com> wrote:

> 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
> 
> 
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-- 
Nichols A. Romero, Ph.D.
Argonne Leadership Computing Facility
Argonne National Laboratory
Building 240 Room 2-127
9700 South Cass Avenue
Argonne, IL 60490
(630) 252-3441