POSNICS: Revision history

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21 March 2025

13 March 2025

12 March 2025

  • curprev 17:0217:02, 12 March 2025‎ Csheldon talk contribs‎ 750 bytes −18‎ No edit summary
  • curprev 16:5416:54, 12 March 2025‎ Csheldon talk contribs‎ 768 bytes +768‎ 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..."
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