[CP2K:1343] NMR shifts update

Juerg Hutter hut... at pci.uzh.ch
Wed Sep 17 10:31:36 CEST 2008


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
> >
>



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