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Re: Kannemann and Becke's GGA PW86PBE-XDM functional in Firefly?

Jim Kress

Try looking here:

This is a great webinar by Martin Head-Gordon that discusses your question:


On Tue Oct 4 '16 0:32am, TG3D wrote
>The subject functional appears to provide excellent energy and distance behavior for all three major non-covalent interactions (electrostatic, H-bonding and dispersive (vdW)).  Are there any plans to incorporate this functional into a future version of Firefly?  If not, I have a really difficult question: which of the built-in functional and options would be a runner-up to PW86PBE-XDM?

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