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

[Eric Hermes]

Ask,

Thanks, that answers my question.  As a point of clarification, do the 
default setups for Pt also include the semi-core 5s orbital in the 
valence, as well as the 5p orbitals?

Eric

On 11/1/2013 4:29 PM, Ask Hjorth Larsen wrote:
> 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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-- 
Eric Hermes
J.R. Schmidt Group
Chemistry Department
University of Wisconsin - Madison