ICHIBARE: Difference between revisions
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{{TAG|ICHIBARE}} specifies the order of the finite difference stencil used to calculate the magnetic susceptibility (second order derivative in Eq. 47 of Yates ''et al.''<ref name="yates:prb:07"/>). {{TAG|ICHIBARE}} may be set to 1, 2, or 3. Often the default ({{TAG|ICHIBARE}}=1) is sufficient. A higher {{TAG|ICHIBARE}} results in a substantial increase of the computational load. | {{TAG|ICHIBARE}} specifies the order of the finite difference stencil used to calculate the magnetic susceptibility (second order derivative in Eq. 47 of Yates ''et al.''<ref name="yates:prb:07"/>). {{TAG|ICHIBARE}} may be set to 1, 2, or 3. Often the default ({{TAG|ICHIBARE}}=1) is sufficient. A higher {{TAG|ICHIBARE}} results in a substantial increase of the computational load. | ||
== Related | == Related tags and articles == | ||
{{TAG|LCHIMAG}}, | {{TAG|LCHIMAG}}, | ||
{{TAG|DQ}}, | {{TAG|DQ}}, | ||
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</references> | </references> | ||
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[[Category:INCAR]][[Category:NMR]][[Category:Chemical shifts]] | [[Category:INCAR tag]][[Category:NMR]][[Category:Chemical shifts]] | ||
Latest revision as of 14:21, 8 April 2022
ICHIBARE = 1 | 2 | 3
Default: ICHIBARE = 1
Description: determines the order of the finite difference stencil used to calculate the magnetic susceptibility.
ICHIBARE specifies the order of the finite difference stencil used to calculate the magnetic susceptibility (second order derivative in Eq. 47 of Yates et al.[1]). ICHIBARE may be set to 1, 2, or 3. Often the default (ICHIBARE=1) is sufficient. A higher ICHIBARE results in a substantial increase of the computational load.
Related tags and articles
LCHIMAG, DQ, LNMR_SYM_RED, NLSPLINE