DQ: Difference between revisions
Vaspmaster (talk | contribs) (Created page with '{{TAGDEF|DQ|[real]| 0.001}} Description: step size for the finite difference ''k''-space derivative in the linear response calculation of chemical shifts. ---- Typical values fo…') |
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Revision as of 14:04, 5 December 2012
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