Author Topic: DFT-D3 correction  (Read 117 times)

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Offline MarkusJech

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DFT-D3 correction
« on: March 21, 2021, 12:53 »
Hi all,

I have an interface system between gold and hBN that requires a VdW correction, such as the DFT-D3 scheme. However, the D3 scheme seems to (notably) overestimate the distance in the Au "bulk" system (even with the BSSE correction). Is there a way to exclude the VdW correction for certain atom kinds or pairs, such as between the Au atoms? Or is there maybe another way to fix this issue?

Best regards,

Offline Anders Blom

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Re: DFT-D3 correction
« Reply #1 on: March 25, 2021, 02:05 »
Maybe in this case the D2 version is better, there you can edit the vdW parameters for individual elements.