User contributions for Csheldon
7 March 2025
- 15:1415:14, 7 March 2025 diff hist −3 Calculating the hyperfine coupling constant →Energy cutoff tests
- 15:1315:13, 7 March 2025 diff hist +67 Calculating the hyperfine coupling constant →Energy cutoff tests
- 15:1315:13, 7 March 2025 diff hist −3 Calculating the hyperfine coupling constant →Energetic break criterion tests
- 15:1315:13, 7 March 2025 diff hist −12 Calculating the hyperfine coupling constant →Energetic break criterion tests
- 15:1015:10, 7 March 2025 diff hist −1 Calculating the hyperfine coupling constant →Energetic break criterion tests
- 15:1015:10, 7 March 2025 diff hist +80 Calculating the hyperfine coupling constant →Energetic break criterion tests
- 12:5012:50, 7 March 2025 diff hist −9,420 Calculating the chemical shieldings No edit summary
- 12:4912:49, 7 March 2025 diff hist −591 Calculating the chemical shieldings No edit summary
- 12:4912:49, 7 March 2025 diff hist −375 Calculating the electric field gradient No edit summary
- 12:4912:49, 7 March 2025 diff hist −305 Calculating the magnetic susceptibility No edit summary
- 12:4812:48, 7 March 2025 diff hist −22 Calculating the electric field gradient No edit summary
- 12:4812:48, 7 March 2025 diff hist +6 Calculating the magnetic susceptibility No edit summary
- 12:4812:48, 7 March 2025 diff hist +5 Calculating the electric field gradient No edit summary
- 12:4712:47, 7 March 2025 diff hist −104 Calculating the electric field gradient No edit summary
- 12:4612:46, 7 March 2025 diff hist −9 Calculating the electric field gradient No edit summary
- 12:4412:44, 7 March 2025 diff hist +1 Calculating the electric field gradient No edit summary
- 12:4212:42, 7 March 2025 diff hist +13 Calculating the magnetic susceptibility →Step-by-step instructions
- 12:4112:41, 7 March 2025 diff hist −108 Calculating the magnetic susceptibility No edit summary
- 12:4012:40, 7 March 2025 diff hist +6,161 N Calculating the magnetic susceptibility Created page with "It is possible to calculate the magnetic susceptibility. The theory is covered in the NMR category page and {{TAG|LCHIMAG}}. For all calculations, tighter convergence settings than typical are required, e.g., for a structure relaxation. No additional files are required besides the four standard {{FILE|POSCAR}}, {{FILE|POTCAR}}, {{FILE|INCAR}}, and {{FILE|KPOINTS}}, unless specifically mentioned. The magnetic susceptibility is calculated po..."
- 12:3812:38, 7 March 2025 diff hist −56 Calculating the electric field gradient No edit summary
- 12:3712:37, 7 March 2025 diff hist +8,052 N Calculating the electric field gradient Created page with "It is possible to calculate the electric field gradient (EFG). The theory is covered in the NMR category page and {{TAG|LEFG}}. For all calculations, tighter convergence settings than typical are required, e.g. for a structure relaxation. No additional files are required besides the four standard {{FILE|POSCAR}}, {{FILE|POTCAR}}, {{FILE|INCAR}}, and {{FILE|KPOINTS}}, unless specifically mentioned. It is important to have a well-converged stru..."
- 12:3512:35, 7 March 2025 diff hist −60 Calculating the chemical shieldings No edit summary
- 12:3412:34, 7 March 2025 diff hist −75 Calculating the chemical shieldings No edit summary
- 12:3012:30, 7 March 2025 diff hist +40 Category:NMR →Magnetic susceptibility
- 11:3411:34, 7 March 2025 diff hist 0 Category:NMR →Chemical shielding
- 11:3311:33, 7 March 2025 diff hist −1 Calculating the chemical shieldings →Magnetic susceptibility
- 11:3211:32, 7 March 2025 diff hist −2 Category:NMR →Magnetic susceptibility
- 11:3211:32, 7 March 2025 diff hist +751 Category:NMR No edit summary
- 11:3111:31, 7 March 2025 diff hist +3 LCHIMAG →Input
- 11:1811:18, 7 March 2025 diff hist +17 LCHIMAG No edit summary
- 11:1611:16, 7 March 2025 diff hist +1 LCHIMAG No edit summary
- 11:1511:15, 7 March 2025 diff hist +24 LCHIMAG No edit summary
- 11:1511:15, 7 March 2025 diff hist +364 LCHIMAG No edit summary
- 11:0711:07, 7 March 2025 diff hist −1 Calculating the hyperfine coupling constant →Energetic break criterion tests
- 11:0711:07, 7 March 2025 diff hist −1 LHYPERFINE →Input
- 11:0711:07, 7 March 2025 diff hist −125 LHYPERFINE →Input
- 11:0711:07, 7 March 2025 diff hist −1 LHYPERFINE →Input
- 10:3110:31, 7 March 2025 diff hist +529 Calculating the hyperfine coupling constant →Additional tags
- 10:2610:26, 7 March 2025 diff hist −627 Calculating the hyperfine coupling constant →PAW pseudopotential
- 10:2510:25, 7 March 2025 diff hist +83 Calculating the hyperfine coupling constant →PAW pseudopotential
- 10:0610:06, 7 March 2025 diff hist +27 Construction:NICS No edit summary current
- 10:0410:04, 7 March 2025 diff hist +11,211 N Construction:NICS 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..."
- 10:0210:02, 7 March 2025 diff hist +306 Template:Cite No edit summary
6 March 2025
- 16:0516:05, 6 March 2025 diff hist −43 Calculating the chemical shieldings No edit summary
- 15:5915:59, 6 March 2025 diff hist +45 Calculating the chemical shieldings →Chemical shielding
- 15:5715:57, 6 March 2025 diff hist +132 Calculating the chemical shieldings →Magnetic susceptibility
- 15:4715:47, 6 March 2025 diff hist 0 Calculating the chemical shieldings No edit summary
- 15:3615:36, 6 March 2025 diff hist +26 Calculating the chemical shieldings →Step-by-step instructions
- 15:3615:36, 6 March 2025 diff hist +232 Template:Cite No edit summary
- 15:3315:33, 6 March 2025 diff hist +1 Calculating the chemical shieldings →Magnetic susceptibility