DQ: Difference between revisions
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{{TAG|LNMR_SYM_RED}}, | {{TAG|LNMR_SYM_RED}}, | ||
{{TAG|NLSPLINE}} | {{TAG|NLSPLINE}} | ||
{{sc|DQ|Examples|Examples that use this tag}} | |||
== Example Calculations using this Tag == | == Example Calculations using this Tag == | ||
Revision as of 09:43, 19 March 2017
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