User contributions for Csheldon

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12 March 2025

  • 17:0117:01, 12 March 2025 diff hist +325‎ N LPOSNICS ‎ Created page with "{{TAGDEF|LPOSNICS|.TRUE. {{!}} .FALSE.|.FALSE.}} Description: {{TAG|LPOSNICS}}=.TRUE. enforces that the positions defined in {{FILE|POSNICS}} will be read and the NICS calculated at them. ---- == Related tags and articles == {{FILE|LCHIMAG}}, {{TAG|NUCIND}}, {{TAG|POSNICS}} <!-- Category:INCAR tagCategory:NMR -->"
  • 16:5416:54, 12 March 2025 diff hist +768‎ N POSNICS ‎ Created page with "{{not released}} The {{FILE|POSNICS}} file is an input file that defines the positions to calculate the NMR nuclear-independent chemical shift (NICS). If it is present in the directory running the job, it will be used by default, though it can be made explicit using {{TAGO|LPOSNICS|True}}. The first line defines the number of NICS positions, followed by the positions of the NICS in direct coordinates, i.e., as fractions of the lattice parameters <math>{\vec a}_1, {\vec..."
  • 16:4716:47, 12 March 2025 diff hist +293‎ Template:Cite ‎No edit summary
  • 16:4616:46, 12 March 2025 diff hist +2‎ NUCIND ‎No edit summary
  • 16:4616:46, 12 March 2025 diff hist +204‎ NUCIND ‎No edit summary
  • 16:4416:44, 12 March 2025 diff hist +50‎ NUCIND ‎No edit summary
  • 16:4016:40, 12 March 2025 diff hist +18‎ NUCIND ‎No edit summary
  • 16:3916:39, 12 March 2025 diff hist −11,287‎ NICS ‎ 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
  • 16:3816:38, 12 March 2025 diff hist −1‎ NUCIND ‎No edit summary
  • 16:3716:37, 12 March 2025 diff hist +3,580‎ N NUCIND ‎ Created page with "{{DISPLAYTITLE:NUCIND}} {{TAGDEF|NUCIND|.TRUE. {{!}} .FALSE. | .FALSE. }} Description: Allows the nuclear-independent chemical shielding (NICS) to be calculated. ---- {{not released}} In conjunction with {{TAGO|LCHIMAG|True}}, {{TAG|NUCIND}} calculates the chemical shielding tensor <math>\sigma_{ij}</math> at positions off-nucleus, hence nuclear-independent chemical shielding (NICS). When {{TAGO|NUCIND|True}}, by default these are calculated on the FFT grid {{TAG|NGX..."
  • 16:0016:00, 12 March 2025 diff hist +71‎ NICS ‎No edit summary
  • 15:5915:59, 12 March 2025 diff hist +18‎ NICS ‎No edit summary
  • 15:5815:58, 12 March 2025 diff hist +687‎ NICS ‎No edit summary

11 March 2025

10 March 2025

8 March 2025

7 March 2025

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