NICS: Difference between revisions
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The {{FILE|NICS}} file contains the NMR nucleus-independent chemical shielding (NICS) in ppm. It is written if {{TAG|NUCIND}} = .TRUE. is set and no {{FILE|POSNICS}} is present. The format is the same as {{FILE|CHGCAR}} with a header to define the grid and then 9 blocks that correspond to the indices of the chemical shielding tensor <math>\sigma_{ij}</math>: <math>\sigma_{xx}</math>, <math>\sigma_{xy}</math>, <math>\sigma_{xz}</math>, <math>\sigma_{yx}</math>, <math>\sigma_{yy}</math>, <math>\sigma_{yz}</math>, <math>\sigma_{zx}</math>, <math>\sigma_{zy}</math>, and <math>\sigma_{zz}</math>. | The {{FILE|NICS}} file contains the NMR nucleus-independent chemical shielding (NICS) in ppm. It is written if {{TAG|NUCIND}} = .TRUE. is set and no {{FILE|POSNICS}} is present. The format is the same as {{FILE|CHGCAR}} with a header to define the grid and then 9 blocks that correspond to the indices of the chemical shielding tensor <math>\sigma_{ij}</math>: <math>\sigma_{xx}</math>, <math>\sigma_{xy}</math>, <math>\sigma_{xz}</math>, <math>\sigma_{yx}</math>, <math>\sigma_{yy}</math>, <math>\sigma_{yz}</math>, <math>\sigma_{zx}</math>, <math>\sigma_{zy}</math>, and <math>\sigma_{zz}</math>. | ||
Latest revision as of 09:04, 10 March 2026
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 : , , , , , , , , and .