Nonperiodic NMR Calculations
jkatt... at gmail.com
Thu Jun 30 10:45:14 CEST 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
I can send further details if required.
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