[CP2K:5238] Re: Implementing new functionals

[hut... at chem.uzh.ch]

Hi

here some numbers for He atom with the aug-cc-pvTZ basis:

             Reference               CP2K
HF           -2.861183               -2.861183
BLYP         -2.906512               -2.906512
PBE0         -2.894685               -2.894688
B97D         -2.916114               -2.916115

wB97X(no V!) ?????????               -2.920003

maybe this helps.

Juerg

--------------------------------------------------------------
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: Michael Banck 
Sent by: cp... at googlegroups.com
Date: 05/02/2014 11:35PM
Subject: Re: [CP2K:5238] Re: Implementing new functionals

Hi,

On Thu, May 01, 2014 at 01:10:42AM -0700, August Melcher wrote:
> So should I use a different solver and rerun? Just zooming in on the
> plot doesn't help.

First of all, anything beyond 5-7 Angstrom is probably not very 
interesting, and the latest plot you sent (b97s.jpg) is again unreadable
due to the artefacts beyond 15 Angstrom.

What are the units in the second plot (the binding one, image.png), and
how did you make it?

I ran a scan with the PSI4 (Beta5) package using the (probably similar?) 
wB97X-D functional and a aug-cc-pVQZ basis.  This is the potential curve
I get:

        R (Ang)         E (a.u.)
-----------------------------------------------------
        2.50            -257.90034199
        2.75            -257.90174824
        3.00            -257.90232610
        3.25            -257.90253327
        3.50            -257.90257489
        3.75            -257.90255286
        4.00            -257.90252022
        4.25            -257.90249566
        4.50            -257.90247981
        4.75            -257.90246941
        5.00            -257.90246231
        5.50            -257.90245369
        6.00            -257.90244979
        6.50            -257.90244770
        7.00            -257.90244637
        7.50            -257.90244526

This translates to a binding energy of 0.08 kcal/mol which (assuming
identical units) is slightly higher than what your second plot shows for
B97.


Michael

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