What is the difference in Grimme DFT-D correction between DMOL3 vs Quantum ESPRESSO?

Bill Edward Zapata Roca @Bill-Zapata-Roca

12 May 2025 0 4K Report

I’d like to understand how Grimme’s DFT-D correction is implemented in DMOL3 and how it differs from the corrections available in Quantum ESPRESSO, especially for surface adsorption calculations. Could you clarify:

Which version of DFT-D (e.g., DFT-D2 or DFT-D3) is used in DMOL3, and what are its default settings?

What DFT-D correction is commonly used in Quantum ESPRESSO for surface adsorption, and how does it compare to DMOL3’s approach? Any insights or references would be very helpful!

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