Nonperiodic NMR Calculations

John Kattirtzi jkatt... at
Thu Jun 30 08:45:14 UTC 2016


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. 

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