| 6:22:20 AM PST - Thu, Feb 28th 2013 |
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Hello,
I'm interested in the empirical dispersion to the DFT (DFT-D).
Now I'm using a heavily modified nwchem 6.1.1 - I've added more control over the dispersion part (s6, radii scaling, c6 and r0 from input, various damping functions etc.).
My hacks are rather crude, are there any plans to include some of that in nwchem?
There is no Becke-Johnson damping, do you plan to add it in the future? Grimme made all DFT-D3 code available (http://toc.uni-muenster.de/DFTD3/).
Best regards,
Karol Strutynski
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