Dispersion corrected DFT calculation for molecules with Au atoms

Queries about input and output files, running specific calculations, etc.


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bhaskarchilukuri
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Dispersion corrected DFT calculation for molecules with Au atoms

#1 Post by bhaskarchilukuri » Tue Jan 31, 2012 3:33 am

Hello,

I know VASP 5.2 can do DFT-D2 calculations but it does not have the dispersion coefficients (C6) and VdW radius (Ro) for gold(Au).

I have seen that DFT-D3 works for larger atoms like gold.

Can someone tell me how to get the DFT-D3 work on VASP 5.2 or get the right dispersion coefficients (C6) and VdW radius (Ro) for gold(Au) to run it on DFT-D2.

Thanks
Last edited by bhaskarchilukuri on Tue Jan 31, 2012 3:33 am, edited 1 time in total.

support_vasp
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Re: Dispersion corrected DFT calculation for molecules with Au atoms

#2 Post by support_vasp » Thu Sep 12, 2024 7:25 am

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

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