User contributions for Csheldon

15:2915:29, 7 March 2025 diff hist 0‎ Calculating the chemical shieldings ‎ →‎Energy cutoff tests
15:2915:29, 7 March 2025 diff hist +260‎ Calculating the chemical shieldings ‎ →‎Energy cutoff tests
15:2815:28, 7 March 2025 diff hist +199‎ Calculating the chemical shieldings ‎No edit summary
15:2815:28, 7 March 2025 diff hist +264‎ Calculating the chemical shieldings ‎ →‎Example scripts for convergence tests
15:2715:27, 7 March 2025 diff hist 0‎ NGYROMAG ‎No edit summary current
15:2515:25, 7 March 2025 diff hist −517‎ LEFG ‎No edit summary
15:2315:23, 7 March 2025 diff hist +227‎ Calculating the electric field gradient ‎ →‎Energy cutoff tests
15:2315:23, 7 March 2025 diff hist +131‎ Calculating the electric field gradient ‎ →‎Example scripts for convergence tests
15:2315:23, 7 March 2025 diff hist +227‎ Calculating the electric field gradient ‎ →‎Energetic break criterion tests
15:2115:21, 7 March 2025 diff hist +69‎ LEFG ‎ →‎Input
15:1715:17, 7 March 2025 diff hist −813‎ LHYPERFINE ‎No edit summary
15:1715:17, 7 March 2025 diff hist +193‎ NGYROMAG ‎No edit summary
15:1615:16, 7 March 2025 diff hist +85‎ Calculating the hyperfine coupling constant ‎ →‎Example scripts for convergence tests
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

7 March 2025