BSSE/ghost atom calculations with DFT-D3


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Just Got Here
1:37:33 AM PST - Wed, Nov 8th 2017
Thanks for checking. With 6.3 I have -189.971756 with the ghost atoms, a big difference! But your result seems sensible.

I get -189.7940857 without, which matches your result.

So I wonder which version this got fixed in? I think I can check with 6.5 on another machine.

EDIT: I match your result with 6.5! So, nothing to see here I guess :P Time to talk the supercomputer guys into upgrading from 6.3...