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QuantumATK => General Questions and Answers => Topic started by: paramjot on March 31, 2020, 02:51

Title: BSSE error
Post by: paramjot on March 31, 2020, 02:51

When calculate adsorption energy using DFT LCAO, there is BSSE error, is that also present DFT-PW ?  and how to remove that in DFT LCAO?

Title: Re: BSSE error
Post by: Petr Khomyakov on March 31, 2020, 08:29

The BSSE correction is not required for DFT-PW calculations. To correct it in DFT-LCAO, please take a look at this tutorial https://docs.quantumatk.com/tutorials/dispersion_corrections_and_bsse/dispersion_corrections_and_bsse.html.