User contributions for Gilles

14:5014:50, 16 February 2023 diff hist +2‎ LVGVCALC ‎No edit summary current
14:4514:45, 16 February 2023 diff hist −3‎ LCHIMAG ‎ Edit for addition of the vGv. But also various other details. current
14:4214:42, 16 February 2023 diff hist −8‎ LCHIMAG ‎No edit summary
14:4114:41, 16 February 2023 diff hist +8‎ LCHIMAG ‎No edit summary
14:3914:39, 16 February 2023 diff hist +623‎ LCHIMAG ‎No edit summary
14:0114:01, 16 February 2023 diff hist +2‎ LCHIMAG ‎No edit summary
13:4713:47, 16 February 2023 diff hist +780‎ N LVGVAPPL ‎ Created page with "{{TAGDEF|LVGVAPPL|.TRUE. {{!}} .FALSE. | .FALSE.}} Description: {{TAG|LVGVAPPL}} determines whether the ''vGv'' orbital magnetic susceptibility is applied in the calculation..." current
13:3113:31, 16 February 2023 diff hist +30‎ LVGVCALC ‎No edit summary
13:2113:21, 16 February 2023 diff hist +295‎ LVGVCALC ‎No edit summary
13:1313:13, 16 February 2023 diff hist +17‎ LVGVCALC ‎No edit summary
13:0813:08, 16 February 2023 diff hist +313‎ LVGVCALC ‎No edit summary Tag: Visual edit: Switched
12:5612:56, 16 February 2023 diff hist +846‎ N LVGVCALC ‎ Created page with "{{TAGDEF|LVGVCALC|.TRUE. {{!}} .FALSE. | .TRUE.}} WARNING: under construction. Description: {{TAG|LVGVCALC}} calculates the two-center contributions to the chemical shift t..."
11:4811:48, 16 February 2023 diff hist +36‎ LCHIMAG ‎No edit summary Tag: Visual edit: Switched

16:1116:11, 25 November 2022 diff hist +107‎ m Electric Field Gradient ‎ Pyykko quadrupole moments update current

14:3614:36, 9 March 2020 diff hist −5‎ m LCHIMAG ‎No edit summary
14:2814:28, 9 March 2020 diff hist +245‎ LCHIMAG ‎ One error removed (sigma_ref) and math fonts changed.

15:1015:10, 28 February 2020 diff hist +810‎ LCHIMAG ‎ ppm units added. A paragraph added on tensor info not yet printed by VASP. That paragraph is commented.

16:4416:44, 26 February 2020 diff hist +158‎ NLSPLINE ‎ Polished formulation
16:2816:28, 26 February 2020 diff hist +92‎ LCHIMAG ‎ This and previous modifications: attempt to remove (a) the confusion that exists on what VASP prints as "isotropic shift", which is, unfortunately, not the real isotropic shift, (b) explain and guide to the important part of shielding output, (c) details.
15:2915:29, 26 February 2020 diff hist +3,731‎ LCHIMAG ‎No edit summary
13:5613:56, 26 February 2020 diff hist +61‎ Category:NMR ‎ more logical categories

10:0010:00, 24 April 2019 diff hist +81‎ LBONE ‎No edit summary
09:5609:56, 24 April 2019 diff hist −279‎ LBONE ‎ This previously had the description of LLRAUG.
09:5309:53, 24 April 2019 diff hist +46‎ LLRAUG ‎No edit summary
09:5109:51, 24 April 2019 diff hist +170‎ LLRAUG ‎ This previously had the description of LBONE.
09:4209:42, 24 April 2019 diff hist 0‎ LCHIMAG ‎ LBONE and LLRAUG were interchanged

17:2517:25, 13 July 2017 diff hist +56‎ LCHIMAG ‎No edit summary
17:1317:13, 13 July 2017 diff hist +808‎ LCHIMAG ‎No edit summary
16:5716:57, 13 July 2017 diff hist +23‎ LBONE ‎No edit summary
16:5416:54, 13 July 2017 diff hist −4‎ LBONE ‎No edit summary
16:5016:50, 13 July 2017 diff hist +1,327‎ N LBONE ‎ Created page with "{{TAGDEF|LBONE|.TRUE. {{!}} .FALSE. | .FALSE.}} Description: The {{TAG|LBONE}} calculates the two-center contributions to the chemical shift tensor. ---- {{TAG|LBONE}} switch..."
16:4216:42, 13 July 2017 diff hist −7‎ LLRAUG ‎No edit summary
16:3916:39, 13 July 2017 diff hist +5‎ LLRAUG ‎No edit summary
16:3716:37, 13 July 2017 diff hist +2‎ LLRAUG ‎No edit summary
16:3616:36, 13 July 2017 diff hist +291‎ LLRAUG ‎No edit summary
16:2916:29, 13 July 2017 diff hist +20‎ LLRAUG ‎No edit summary
16:2216:22, 13 July 2017 diff hist +49‎ LLRAUG ‎No edit summary
16:2016:20, 13 July 2017 diff hist +20‎ LLRAUG ‎No edit summary
16:1716:17, 13 July 2017 diff hist +805‎ N LLRAUG ‎ Created page with "{{TAGDEF|LLRAUG|.TRUE. {{!}} .FALSE. | .FALSE.}} Description: The {{TAG|LLRAUG}} computes the two-center contributions to the chemical shift tensor. ---- {{TAG|LLRAUG}} resto..."