Author Topic: PBE+GGA+D2+bsse  (Read 165 times)

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Offline Hzw

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PBE+GGA+D2+bsse
« on: March 17, 2021, 15:40 »
Can we consider the same or different value of 𝐸bsse for all Adsorption systems? Please mention the 𝐸bsse value.

Offline mlee

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Re: PBE+GGA+D2+bsse
« Reply #1 on: March 19, 2021, 12:28 »
Yes. QuantumATK provides the BSSE with D2 or D3 in the LCAOCalculator.
You can select the CounterPoise correction in the Nanolab.
If you look at the below manual, ghost atoms are supported in the counterpoise calculation. So the value of BSSE will depend on the basis set.
http://docs.quantumatk.com/manual/Types/counterpoiseCorrected/counterpoiseCorrected.html

Offline Hzw

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Re: PBE+GGA+D2+bsse
« Reply #2 on: March 20, 2021, 04:09 »
Thank you´╝üUnder the same basis set, is the value of Ebsse the same? Does it have anything to do with the material we calculated?

Offline mlee

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Re: PBE+GGA+D2+bsse
« Reply #3 on: March 20, 2021, 10:46 »
Under the same basis set, it should be same in the same adsorption site. But it may be slightly different by the positions of ghost atoms of the selected adsorbate molecule. The accuracy of adsorption energy considering the CounterPoise correction in LCAO has been in good agreements with the reference adsorption energy such as Planewave calculation in the slab and surface device models.  Probably upcoming release will show updated examples.
« Last Edit: March 20, 2021, 11:10 by mlee »