Implementing new functionals

[Matt W]

Hi again.

Well, maybe somehow apples and oranges are being compared?

I attach the PES I get for Ne dimer using Guassian 09 and the B97 
functional (keyword B98, so possibly a revision?), with aug-cc-pVTZ basis 
(no BSSE correction applied).

I'll leave it for other more knowledgeable people to comment further.

Matt

On Thursday, May 1, 2014 5:29:49 PM UTC+1, August Melcher wrote:
>
> My reference data is from Narbe Mardirossian, who developed the wB97X-V 
> functional. He used Q-Chem.
>
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