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• 16:54, 12 March 2025 Csheldon talk contribs created page Construction: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...")