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
Dispersion corrected DFT calculation for molecules with Au atoms
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bhaskarchilukuri
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Dispersion corrected DFT calculation for molecules with Au atoms
Last edited by bhaskarchilukuri on Tue Jan 31, 2012 3:05 am, edited 1 time in total.
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support_vasp
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Re: Dispersion corrected DFT calculation for molecules with Au atoms
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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