Nonperiodic NMR Calculations

Megha Anand meghaan... at
Fri Oct 14 14:47:22 UTC 2016

Dear John, 

Were you able to find an answer to your question? I am also doing 
non-periodic computations but not sure what would be the ideal cell size. 
Perhaps, there is a way to optimize the cell for our system but I am not 
aware of it at the moment.

Can someone in the group provide insights about it.

Thank you so much for your help!

Best regards,

On Thursday, June 30, 2016 at 4:45:15 AM UTC-4, John Kattirtzi wrote:
> Hi, 
> I am interested in looking at the effect of periodicity on chemical shifts 
> for different carbon systems. To carry out a non-periodic calculation I use 
> the key word PERIODIC NONE in the POISSON subsection and in the subsection 
> SUBSYS>CELL. I then run a couple of tests with different values of ABC 
> (CELL dimensions). For non periodic calculations I believe the cell 
> dimension shouldn't play a role but I find different chemical shifts as the 
> cell increases. Is it possible to carry out non periodic NMR calculations 
> in CP2K?
> I can send further details if required. 
> Thanks.
> John
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