DQ

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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

Contents

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