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17:10, 12 March 2025 Csheldon talk contribs created page Construction:LNICSALL (Created page with "{{TAGDEF|LNICSALL|.TRUE. {{!}} .FALSE.|.FALSE.}} Description: {{TAG|LNICSALL}}=.TRUE. ensures that the FFT grid {{TAG|NGX}} x {{TAG|NGY}} x {{TAG|NGZ}} is used to calculated the NICS. These chemical shieldings will be printed to {{FILE|NICS}}. == Related tags and articles == {{FILE|LCHIMAG}}, {{TAG|NUCIND}}, {{TAG|NICS}} ")
17:01, 12 March 2025 Csheldon talk contribs created page Construction: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}} ")
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...")
16:37, 12 March 2025 Csheldon talk contribs created page Construction: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...")