[CP2K:5235] Re: Implementing new functionals

hut... at chem.uzh.ch hut... at chem.uzh.ch
Fri May 2 07:31:32 UTC 2014


a few more points:
- if possible I would suggest to test the different parts of the
  functional individually (GGA + HFX + vdW)
- test first for the total energy using a simple system (He or Ne)
- remember that the VV10 part is in CP2K rVV10. In addition, this is
  only calculated for the 'soft' density in a GAPW calculation.
  You will not be able to compare total energies, only differences.

Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie                  FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
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CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: Matt W 
Sent by: cp... at googlegroups.com
Date: 05/01/2014 07:11PM
Subject: [CP2K:5235] Re: Implementing new functionals

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.


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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[attachment "B97_Ne2.png" removed by Jürg Hutter/at/UZH]

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