Hi all,
I perfomed calculations of model-DNA adsorption on oxide surfaces and tried to estimate vdW contributions. This is quite a novel methodology for me, and I would like to estimate this contribution by using several functionals:
- First, I used Grimme (DFT-D2 / DFT-D3), that is quite easy to use as it gives the vdW part in the OUTCAR file (using 'vdW' key to search these data). Thus, it is easy to get DFT-D, and both DFT and D parts separately.
- Now, I have just performed a calculation using langreth and Lundqvist functional.
How can I get or calculate the vdW part from the OUTCAR file? Is it as easy to find these data in the OUTCAR file as can be obtained from the Grimme calculations?
Maybe that it is simple, but I can't find it anywhere.
Thanks for your help
Anne
Langreth and Lundqvist vs. Grimme
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anneh
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Langreth and Lundqvist vs. Grimme
Last edited by anneh on Mon Apr 08, 2013 11:06 am, edited 1 time in total.
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support_vasp
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Re: Langreth and Lundqvist vs. Grimme
Hi,
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