[CP2K:2931] Re: DFT-D

Jörg Saßmannshausen j.sassma... at ucl.ac.uk
Wed Nov 24 00:48:02 CET 2010


Dear all,

many thanks for the prompt reply and the usefull informations.

I think I have to update my cp2k version which is from last summer ;-)

All the best from London

Jörg

On Montag 22 November 2010 hut... at pci.uzh.ch wrote:
> Hi
>
> we do have analytic gradients for the C9 terms. Grimme was
> negative in part because of the costs of their numerical
> gradients. For small systems the C9 terms are certainly not important.
> We do have the possibility to do C9 using fixed C6. This speeds
> up the calculation also.
> The following example shows the improvements of D3 for surface
> systems, although I don't know if this includes the C9
> http://www.scm.com/News/DFT-D3.html
> With VERBOSE_OUTPUT you can check easily how big the contribution
> of E9 is.
>
> regards
>
> Juerg
>
>
> --------------------------------------------------------------
> Juerg Hutter                       Phone : ++41 44 635 4491
> Physical Chemistry Institute   FAX   : ++41 44 635 6838
> University of Zurich               E-mail:  hut... at pci.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zurich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----
>
> To: cp2k <cp... at googlegroups.com>
> From: Matt W <mattwa... at gmail.com>
> Sent by: cp... at googlegroups.com
> Date: 11/22/2010 02:42PM
> Subject: [CP2K:2930] Re: DFT-D
>
> Hi,
>
> > This is an example for the new D3 method
> >          DISPERSION_FUNCTIONAL PAIR_POTENTIAL
> >          &PAIR_POTENTIAL
> >             TYPE DFTD3
> >             REFERENCE_FUNCTIONAL BLYP
> >             CALCULATE_C9_TERM .TRUE.
> >             PARAMETER_FILE_NAME dftd3.dat
> >             R_CUTOFF 15.0
> >          &END PAIR_POTENTIAL
> >       &END vdW_POTENTIAL
>
> sorry, off topic, but as this is here...
>
> Do you recommend the three body (C9) term?  It seems Grimme was
> somewhat dubious about it in the original JCP 2010 paper?
>
> Cheers,
>
> Matt
>
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-- 
*************************************************************
Jörg Saßmannshausen
University College London
Department of Chemistry
Gordon Street
London
WC1H 0AJ 

email: j.sassma... at ucl.ac.uk
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