NMR shifts update

Ben Levine ben.l... at gmail.com
Wed Sep 17 16:52:31 CEST 2008


Thanks for the update!

On Sep 17, 4:31 am, Juerg Hutter <hut... at pci.uzh.ch> wrote:
> Ben
>
> you are right, it is more or less working. However, there
> are still major changes to come in the next weeks. These
> changes will result in slight changes of the calculated
> values. The goal of these changes is to make the code
> more stable, meaning to get all calculated values as close
> as possible to reference values from other codes.
> There are currently still cases where our algorithm
> results in non-negligible differences (mainly H-shifts).
> Another point is speed and scaling, we will also work
> on this in the comming weeks.
>
> best 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
> ----------------------------------------------------------
>
> On Mon, 15 Sep 2008, Ben Levine wrote:
>
> > Hello,
> > I am curious what the status is of the code to calculate NMR shifts in
> > CP2K.  The input documentation warns against using it, but I've read
> > messages on this board which suggest it is more or less working.  We
> > are interested in using it, so any information you can provide would
> > be helpful.  Thanks!
>
> > Ben


More information about the CP2K-user mailing list