NICS: Revision history

21 March 2025

• curprev 14:1914:19, 21 March 2025‎ Csheldon talk contribs‎ m 740 bytes 0‎ Csheldon moved page Construction:NICS to NICS
• curprev 14:1914:19, 21 March 2025‎ Csheldon talk contribs‎ 740 bytes −7‎ No edit summary
• curprev 12:4212:42, 21 March 2025‎ Csheldon talk contribs‎ 747 bytes +35‎ No edit summary

13 March 2025

• curprev 08:4908:49, 13 March 2025‎ Csheldon talk contribs‎ 712 bytes 0‎ No edit summary
• curprev 08:4208:42, 13 March 2025‎ Csheldon talk contribs‎ 712 bytes +4‎ No edit summary

12 March 2025

• curprev 17:0217:02, 12 March 2025‎ Csheldon talk contribs‎ 708 bytes −18‎ No edit summary
• curprev 17:0217:02, 12 March 2025‎ Csheldon talk contribs‎ 726 bytes −1‎ No edit summary
• curprev 16:3916:39, 12 March 2025‎ Csheldon talk contribs‎ 727 bytes −11,287‎ 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>, <..." Tag: Replaced
• curprev 16:0016:00, 12 March 2025‎ Csheldon talk contribs‎ 12,014 bytes +71‎ No edit summary
• curprev 15:5915:59, 12 March 2025‎ Csheldon talk contribs‎ 11,943 bytes +18‎ No edit summary
• curprev 15:5815:58, 12 March 2025‎ Csheldon talk contribs‎ 11,925 bytes +687‎ No edit summary

7 March 2025

• curprev 10:0610:06, 7 March 2025‎ Csheldon talk contribs‎ 11,238 bytes +27‎ No edit summary
• curprev 10:0410:04, 7 March 2025‎ Csheldon talk contribs‎ 11,211 bytes +11,211‎ Created page with "{{TAGDEF|INICS|0 {{!}} 1 {{!}} 2| 0}} Description: calculate the nucleus independent chemical shifts (NICS) by means of linear response. ---- *{{TAG|INICS}}=0 :NICS are not calculated *{{TAG|INICS}}=1 :NICS values are calculated at positions defined in POSNICS *{{TAG|INICS}}=2 :NICS values are calculated at the grid points defined by the FFT. ---- The chemical shielding tensor is defined as: :<math> \sigma_{ij}(\mathbf{R}) = - \frac{ \partial B^{\mathrm{in}}_i(\mathbf{R..."