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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Typical values for {{TAG|DQ}} are in the range [0.001 - 0.003]. The default is often sufficient. | Typical values for {{TAG|DQ}} are in the range [0.001 - 0.003]. The default is often sufficient. | ||
== Related | == Related tags and articles == | ||
{{TAG|LCHIMAG}}, | {{TAG|LCHIMAG}}, | ||
{{TAG|ICHIBARE}}, | {{TAG|ICHIBARE}}, | ||
{{TAG|LNMR_SYM_RED}}, | {{TAG|LNMR_SYM_RED}}, | ||
{{TAG|NLSPLINE}} | {{TAG|NLSPLINE}} | ||
{{sc|DQ|Examples|Examples that use this tag}} | |||
---- | ---- | ||
[[ | [[Category:INCAR tag]][[Category:NMR]][[Category:Chemical shifts]] | ||
[[Category: | |||
Latest revision as of 14:10, 8 April 2022
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 articles
LCHIMAG, ICHIBARE, LNMR_SYM_RED, NLSPLINE