NICS: Difference between revisions
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The {{FILE|NICS}} file contains the NMR | The {{FILE|NICS}} file contains the NMR nucleus independent chemical shielding (NICS) in ppm. It is written if {{TAG|NUCIND}} = .TRUE. is set. 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>. | ||
== Related tags and articles == | == Related tags and articles == | ||
Revision as of 08:42, 13 March 2025
Warning: Not yet released!
This page contains information about a feature that will be available in a future release of VASP. In other words, currently you cannot use it even with the latest version of VASP. The information may change significantly until it is released.
The NICS file contains the NMR nucleus independent chemical shielding (NICS) in ppm. It is written if NUCIND = .TRUE. is set. 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