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

[Ask Hjorth Larsen]

Hello Eric

A superficially related matter: There is a bug right now where 'dzp'
will default to the basis set of the 18-electron setup even if the
10-electron setup is specified.  I don't know why this is not getting
fixed as it's pretty horrible.  Maybe I shall be forced to do this :(.
 Thus you will unfortunately need to specify basis='10.dzp' to get a
sensible basis set.

Generally: Specify both 'setup' and corresponding 'basis' keywords.
E.g. 'Pt': 'ghost' for setups and 'Pt': '10.dzp' for basis.  That way
everything should work.

Regards and sorry about this bug
Ask

2013/11/1 Eric Hermes <ehermes at chem.wisc.edu>:
> 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
>
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