NICS

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 ${\sigma }_{ij}$: ${\sigma }_{xx}$, ${\sigma }_{xy}$, ${\sigma }_{xz}$, ${\sigma }_{yx}$, ${\sigma }_{yy}$, ${\sigma }_{yz}$, ${\sigma }_{zx}$, ${\sigma }_{zy}$, and ${\sigma }_{zz}$.

Related tags and articles

LCHIMAG, NUCIND, LNICSALL