DQ: Difference between revisions
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[[ | [[Category:INCAR]][[Category:NMR]][[Category:Chemical shifts]] | ||
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Revision as of 16:30, 16 April 2019
DQ = [real]
Default: DQ = 0.001
Description: step size for the finite difference k-space derivative in the linear response calculation of chemical shifts.
Typical values for DQ are in the range [0.001 - 0.003]. The default is often sufficient.
Related Tags and Sections
LCHIMAG, ICHIBARE, LNMR_SYM_RED, NLSPLINE