[gpaw-users] Counterpoise in LCAO mode using non-default setups

[Eric Hermes]

Hello,

I'm trying to do a BSSE-corrected binding energy calculation in LCAO 
mode in order to compare the results against GPAW PW and FD mode, as 
well as VASP.  In order to compare more directly to VASP, which only 
includes 10 electrons in Pt's valence by default, I am using the reduced 
valence setups for Pt in GPAW.  FD and PW mode give very similar results 
to VASP, but the binding energy calculated from non-BSSE-corrected LCAO 
mode is too large (that is, too attractive) by almost 1 eV, using the 
dzp basis.

However, I am not sure what the correct way to do BSSE correction is 
when using non-default setups.  In the systems that include Pt, I define 
my setups like this:

calc = GPAW(...,setups={'Pt':'10',None:'paw'})

If I were using the standard 16-electron setups for Pt, I would define 
the system that has only the adsorbate like this:

calc = GPAW(...,setups={'Pt':'ghost',None:'paw'})

But I'm concerned that doing that in this case would include the 5p 
orbitals on Pt which are not included in any other calculation. What is 
the correct way to do this?

Thanks,
Eric

-- 
Eric Hermes
J.R. Schmidt Group
Chemistry Department
University of Wisconsin - Madison