User contributions for Csheldon
12 March 2025
- 16:3916:39, 12 March 2025 diff hist −11,287 NICS Replaced content with "{{not released}} The {{FILE|NICS}} file contains the NMR nuclear-independent chemical shift (NICS) in ppm. It is written if {{TAG|NUCIND}} = .TRUE. is set. The format is the same as {{FILE|CHGCAR}} with a header to define the grid and then 9 blocks that correspond to the indices of the chemical shielding tensor <math>\sigma_{ij}</math>: <math>\sigma_{xx}</math>, <math>\sigma_{xy}</math>, <math>\sigma_{xz}</math>, <math>\sigma_{yx}</math>, <math>\sigma_{yy}</math>, <..." Tag: Replaced
- 16:3816:38, 12 March 2025 diff hist −1 NUCIND No edit summary
- 16:3716:37, 12 March 2025 diff hist +3,580 N 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..."
- 16:0016:00, 12 March 2025 diff hist +71 NICS No edit summary
- 15:5915:59, 12 March 2025 diff hist +18 NICS No edit summary
- 15:5815:58, 12 March 2025 diff hist +687 NICS No edit summary
11 March 2025
- 11:0211:02, 11 March 2025 diff hist −3 LCHIMAG →Chemical shielding
- 11:0211:02, 11 March 2025 diff hist +1,859 LCHIMAG →Chemical shielding
10 March 2025
- 10:3410:34, 10 March 2025 diff hist −84 LCHIMAG →Chemical shielding
- 09:3409:34, 10 March 2025 diff hist +1 Category:NMR →Quadrupolar nuclei - electric field gradient Tag: Visual edit
- 09:3309:33, 10 March 2025 diff hist +104 Category:NMR No edit summary
- 09:3109:31, 10 March 2025 diff hist +57 N Hyperfine coupling calculations Csheldon moved page Hyperfine coupling calculations to Calculating the hyperfine coupling constant current Tag: New redirect
- 09:3109:31, 10 March 2025 diff hist 0 m Calculating the hyperfine-coupling constant Csheldon moved page Hyperfine coupling calculations to Calculating the hyperfine coupling constant
- 09:3109:31, 10 March 2025 diff hist 0 m Calculating the chemical shieldings Csheldon moved page Construction:NMR to Calculating the chemical shieldings
- 09:3009:30, 10 March 2025 diff hist 0 m Calculating the electric field gradient Csheldon moved page Construction:Calculating the electric field gradient to Calculating the electric field gradient
- 09:3009:30, 10 March 2025 diff hist 0 m Calculating the magnetic susceptibility Csheldon moved page Construction:Calculating the magnetic susceptibility to Calculating the magnetic susceptibility
- 09:3009:30, 10 March 2025 diff hist +45 N Construction:Hyperfine coupling calculations Csheldon moved page Construction:Hyperfine coupling calculations to Hyperfine coupling calculations current Tag: New redirect
- 09:3009:30, 10 March 2025 diff hist 0 m Calculating the hyperfine-coupling constant Csheldon moved page Construction:Hyperfine coupling calculations to Hyperfine coupling calculations
8 March 2025
- 09:0909:09, 8 March 2025 diff hist +81 Category:NMR →Hyperfine coupling
- 09:0809:08, 8 March 2025 diff hist +362 Category:NMR →Hyperfine coupling
- 08:4508:45, 8 March 2025 diff hist −25 Category:NMR →Quadrupolar nuclei - electric field gradient
7 March 2025
- 18:2418:24, 7 March 2025 diff hist +28 Category:NMR No edit summary
- 18:2318:23, 7 March 2025 diff hist −1,662 Category:NMR No edit summary
- 18:1518:15, 7 March 2025 diff hist −502 LCHIMAG No edit summary
- 18:1418:14, 7 March 2025 diff hist +34 Calculating the electric field gradient No edit summary
- 18:1118:11, 7 March 2025 diff hist −2 LCHIMAG No edit summary
- 18:0818:08, 7 March 2025 diff hist +1,553 LCHIMAG No edit summary
- 17:2417:24, 7 March 2025 diff hist −605 LCHIMAG →Magnetic susceptibility
- 15:3915:39, 7 March 2025 diff hist −1,284 LCHIMAG →Input
- 15:3815:38, 7 March 2025 diff hist 0 Calculating the magnetic susceptibility →Energy cutoff tests
- 15:3815:38, 7 March 2025 diff hist 0 Calculating the electric field gradient →Energy cutoff tests
- 15:3815:38, 7 March 2025 diff hist 0 Calculating the chemical shieldings →Energy cutoff tests
- 15:3515:35, 7 March 2025 diff hist 0 Calculating the magnetic susceptibility →Energy cutoff tests
- 15:3515:35, 7 March 2025 diff hist +261 Calculating the magnetic susceptibility →Energy cutoff tests
- 15:3515:35, 7 March 2025 diff hist +261 Calculating the magnetic susceptibility →Energetic break criterion tests
- 15:3415:34, 7 March 2025 diff hist +9 Calculating the magnetic susceptibility →Energy cutoff tests
- 15:3315:33, 7 March 2025 diff hist +9 Calculating the hyperfine-coupling constant →Energy cutoff tests
- 15:3215:32, 7 March 2025 diff hist +9 Calculating the electric field gradient →Energy cutoff tests
- 15:2915:29, 7 March 2025 diff hist 0 Calculating the electric field gradient →Energetic break criterion tests
- 15:2915:29, 7 March 2025 diff hist −1 Calculating the chemical shieldings →Energetic break criterion tests
- 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
- 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