NICS - Revision history

Csheldon at 09:04, 10 March 2026

2026-03-10T09:04:01Z

← Older revision		Revision as of 09:04, 10 March 2026
Line 1:		Line 1:
	~~{{not released}}~~

	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>.

Csheldon: Csheldon moved page Construction:NICS to NICS

2025-03-21T14:19:38Z

Csheldon moved page Construction:NICS to NICS

← Older revision	Revision as of 14:19, 21 March 2025
(No difference)

Csheldon at 14:19, 21 March 2025

2025-03-21T14:19:32Z

← Older revision		Revision as of 14:19, 21 March 2025
Line 8:		Line 8:
	{{TAG\|LNICSALL}}		{{TAG\|LNICSALL}}

	~~<!--~~[[Category:INCAR tag]][[Category:NMR]]~~-->~~		[[Category:INCAR tag]][[Category:NMR]]

Csheldon at 12:42, 21 March 2025

2025-03-21T12:42:20Z

← Older revision		Revision as of 12:42, 21 March 2025
Line 1:		Line 1:
	{{not released}}		{{not released}}

	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>.		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>.

	== Related tags and articles ==		== Related tags and articles ==

Csheldon at 08:49, 13 March 2025

2025-03-13T08:49:54Z

← Older revision		Revision as of 08:49, 13 March 2025
Line 1:		Line 1:
	{{not released}}		{{not released}}

	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>.		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>.

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Csheldon at 08:42, 13 March 2025

2025-03-13T08:42:02Z

← Older revision		Revision as of 08:42, 13 March 2025
Line 1:		Line 1:
	{{not released}}		{{not released}}

	The {{FILE\|NICS}} file contains the NMR ~~nuclear-~~independent chemical ~~shift~~ (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>.		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>.

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Csheldon at 17:02, 12 March 2025

2025-03-12T17:02:44Z

← Older revision		Revision as of 17:02, 12 March 2025
Line 7:		Line 7:
	{{TAG\|NUCIND}},		{{TAG\|NUCIND}},
	{{TAG\|LNICSALL}}		{{TAG\|LNICSALL}}

	~~== References ==~~

	<!--[[Category:INCAR tag]][[Category:NMR]]-->		<!--[[Category:INCAR tag]][[Category:NMR]]-->

Csheldon at 17:02, 12 March 2025

2025-03-12T17:02:21Z

← Older revision		Revision as of 17:02, 12 March 2025
Line 4:		Line 4:

	== Related tags and articles ==		== Related tags and articles ==
			{{FILE\|LCHIMAG}},
	{{sc\|LCHIMAG\|~~Examples~~\|~~Examples that use this tag~~}}		{{TAG\|NUCIND}},
			{{TAG\|LNICSALL}}

	== References ==		== References ==

	<!--[[Category:INCAR tag]][[Category:NMR]]-->		<!--[[Category:INCAR tag]][[Category:NMR]]-->

Csheldon: Replaced content with "{{not released}} The {{FILE|NICS}} file contains the NMR nuclear-independent chemical shift (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 $\sigma_{ij}$ : $\sigma_{xx}$ , $\sigma_{xy}$ , $\sigma_{xz}$ , $\sigma_{yx}$ , $\sigma_{yy}$ , <..."

2025-03-12T16:39:41Z

Replaced content with "{{not released}} The {{FILE|NICS}} file contains the NMR nuclear-independent chemical shift (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>, <..."

Show changes

Csheldon at 16:00, 12 March 2025

2025-03-12T16:00:40Z

← Older revision		Revision as of 16:00, 12 March 2025
Line 1:		Line 1:
	{{not released}}		{{not released}}

	The {{FILE\|NICS}} file contains the NMR nuclear-independent chemical shift (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 <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 nuclear-independent chemical shift (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>.

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