B2-LYP
Gets Around
1:27:52 PM PST - Mon, Mar 3rd 2014
Hi,

In http://nwchemgit.github.io/index.php/Release62:Density_Functional_Theory_for_Molecules#DISP_...
written that "Functionals for which DFT-D3 is available in NWChem are ... B2-LYP ...".

Maybe you have in mind the B2-PLYP functional?

Forum Regular
6:46:15 PM PDT - Tue, Apr 8th 2014
Hi P99,

Thanks for the comment. It has been fixed in http://nwchemgit.github.io/index.php/Release64:Density_Functional_Theory_for_Molecules#DISP_... for the coming release.

Huub

Forum Regular
6:47:34 PM PDT - Tue, Apr 8th 2014
Hi P99,

Thanks for the comment. It has been fixed in http://nwchemgit.github.io/index.php/Release64:Density_Functional_Theory_for_Molecules#DISP_... for the coming release.

Huub

Gets Around
7:51:17 AM PDT - Sun, Apr 20th 2014
Thank you.

Does this mean that in the current version B2PLYP-D3 does not work?
But if it works, then would you be so kind as to give me a working example?


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