NICS

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The NICS file contains the NMR nucleus-independent chemical shielding (NICS) in ppm. It is written if NUCIND = .TRUE. is set and no POSNICS is present. The format is the same as CHGCAR with a header to define the grid and then 9 blocks that correspond to the indices of the chemical shielding tensor [math]\displaystyle{ \sigma_{ij} }[/math]: [math]\displaystyle{ \sigma_{xx} }[/math], [math]\displaystyle{ \sigma_{xy} }[/math], [math]\displaystyle{ \sigma_{xz} }[/math], [math]\displaystyle{ \sigma_{yx} }[/math], [math]\displaystyle{ \sigma_{yy} }[/math], [math]\displaystyle{ \sigma_{yz} }[/math], [math]\displaystyle{ \sigma_{zx} }[/math], [math]\displaystyle{ \sigma_{zy} }[/math], and [math]\displaystyle{ \sigma_{zz} }[/math].

Related tags and articles

LCHIMAG, NUCIND, LNICSALL