ICHIBARE

ICHIBARE = 1 | 2 | 3
Default: ICHIBARE = 1 

Description: determines the order of the finite difference stencil used to calculate the magnetic susceptibility.

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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.). 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 Sections

LCHIMAG, DQ, LNMR_SYM_RED, NLSPLINE

Examples that use this tag

Example Calculations using this Tag

Alpha-AlF3, Alpha-SiO2

References

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