User contributions for Tbucko

13:0613:06, 6 November 2023 diff hist +1‎ NHC NS ‎No edit summary current
13:0613:06, 6 November 2023 diff hist +1‎ NHC NS ‎No edit summary
10:3710:37, 6 November 2023 diff hist −3‎ Intrinsic-reaction-coordinate calculations ‎No edit summary
10:3710:37, 6 November 2023 diff hist −50‎ Intrinsic-reaction-coordinate calculations ‎No edit summary
10:3610:36, 6 November 2023 diff hist +103‎ Intrinsic-reaction-coordinate calculations ‎No edit summary
10:3510:35, 6 November 2023 diff hist −20‎ IRC VNORM0 ‎No edit summary
10:3410:34, 6 November 2023 diff hist +161‎ IRC MAXSTEP ‎No edit summary
10:3410:34, 6 November 2023 diff hist +161‎ IRC MINSTEP ‎No edit summary
10:3410:34, 6 November 2023 diff hist +162‎ IRC DELTA0 ‎No edit summary
10:3310:33, 6 November 2023 diff hist +164‎ IRC STOP ‎No edit summary
10:3310:33, 6 November 2023 diff hist +158‎ IRC DIRECTION ‎No edit summary
10:3310:33, 6 November 2023 diff hist +182‎ IRC VNORM0 ‎No edit summary
10:3110:31, 6 November 2023 diff hist +290‎ N IRC VNORM0 ‎ Created page with "{{DISPLAYTITLE:IRC_VNORM0}} {{TAGDEF|IRC_VNORM0|real | 0.002}} Description: in the damped velocity Verlet algorithm for the {{TAG|IRC calculations}}, the damping is realized..."
10:2610:26, 6 November 2023 diff hist 0‎ IRC MAXSTEP ‎No edit summary
10:2610:26, 6 November 2023 diff hist +145‎ IRC MINSTEP ‎No edit summary
10:2510:25, 6 November 2023 diff hist +137‎ IRC MAXSTEP ‎No edit summary
10:2010:20, 6 November 2023 diff hist +186‎ N IRC MAXSTEP ‎ Created page with "{{DISPLAYTITLE:IRC_MAXSTEP}} {{TAGDEF|IRC_MAXSTEP|real | 3.000}} Description: {{TAG|IRC_MAXSTEP}} defines the smallest allowed size of step (in fs) used in the {{TAG|IRC calc..."
10:1910:19, 6 November 2023 diff hist +179‎ N IRC MINSTEP ‎ Created page with "{{DISPLAYTITLE:IRC_MINSTEP}} {{TAGDEF|IRC_MINSTEP|real | 0.0250}} Description: {{TAG|IRC_MINSTEP}} defines the smallest allowed size of step used in the {{TAG|IRC calculation..."
10:1710:17, 6 November 2023 diff hist +2‎ IRC DELTA0 ‎No edit summary
10:1610:16, 6 November 2023 diff hist +328‎ N IRC DELTA0 ‎ Created page with "{{DISPLAYTITLE:IRC_DELTA0}} {{TAGDEF|IRC_STOP|real | 0.0015}} Description: {{TAG|IRC_DELTA0}} defines the tolerance factor <math>\Delta_0</math> in Å used in the {{TAG..."
10:1310:13, 6 November 2023 diff hist +393‎ N IRC STOP ‎ Created page with "{{DISPLAYTITLE:IRC_STOP}} {{TAGDEF|IRC_STOP|integer | 20}} Description: {{TAG|IRC_STOP}} defines the number of steps taken in the {{TAG|IRC calculations}} in which the energy..." Tag: Visual edit: Switched
10:1010:10, 6 November 2023 diff hist +15‎ IRC DIRECTION ‎No edit summary Tag: Visual edit
10:0910:09, 6 November 2023 diff hist +118‎ IRC DIRECTION ‎No edit summary
10:0510:05, 6 November 2023 diff hist −62‎ IRC DIRECTION ‎No edit summary
10:0210:02, 6 November 2023 diff hist −6‎ IRC DIRECTION ‎No edit summary
10:0210:02, 6 November 2023 diff hist +378‎ N IRC DIRECTION ‎ Created page with "{{DISPLAYTITLE:IRC_DIRECTION}} {{TAGDEF|IRC_DIRECTION|-1 {{!}} 1 {{!}} | 1}} Description: {{TAG|TI_LAMBDA}} defines the coupling parameter <math>\lambda</math> used in :Cat..." Tag: Visual edit: Switched

11:4511:45, 2 November 2023 diff hist +164‎ Thermodynamic integration with harmonic reference ‎No edit summary Tag: Visual edit
11:4311:43, 2 November 2023 diff hist +152‎ Thermodynamic integration with harmonic reference ‎No edit summary Tag: Visual edit
11:4011:40, 2 November 2023 diff hist +14‎ HESSEMAT ‎No edit summary
11:3811:38, 2 November 2023 diff hist 0‎ HESSEMAT ‎No edit summary
11:3711:37, 2 November 2023 diff hist +392‎ HESSEMAT ‎No edit summary
11:0811:08, 2 November 2023 diff hist +551‎ HESSEMAT ‎No edit summary
11:0111:01, 2 November 2023 diff hist +199‎ N HESSEMAT ‎ Created page with "{{FILE|HESSEMAT}}) defines the Hesse matrix in Cartesian coordinates for the use in :Category:Thermodynamic integration with harmonic reference|Thermodynamic integration wi..." Tag: Visual edit: Switched
09:0009:00, 2 November 2023 diff hist −323‎ Thermodynamic integration with harmonic reference ‎No edit summary
08:5208:52, 2 November 2023 diff hist +313‎ Thermodynamic integration with harmonic reference ‎No edit summary Tag: Visual edit
08:4808:48, 2 November 2023 diff hist 0‎ Thermodynamic integration with harmonic reference ‎No edit summary
08:4708:47, 2 November 2023 diff hist +10‎ Thermodynamic integration with harmonic reference ‎No edit summary
08:4608:46, 2 November 2023 diff hist +147‎ TI LAMBDA ‎No edit summary
08:4508:45, 2 November 2023 diff hist +361‎ N TI LAMBDA ‎ Created page with "{{DISPLAYTITLE:TI_LAMBDA}} {{TAGDEF|TI_LAMBDA|real | 0.0}} Description: {{TAG|TI_LAMBDA}} defines the coupling parameter <math>\lambda</math> used in :Category:Thermodynam..."
08:3608:36, 2 November 2023 diff hist +1‎ Thermodynamic integration with harmonic reference ‎No edit summary
08:3608:36, 2 November 2023 diff hist +1‎ Thermodynamic integration with harmonic reference ‎No edit summary
08:3608:36, 2 November 2023 diff hist +94‎ Thermodynamic integration with harmonic reference ‎No edit summary
08:3508:35, 2 November 2023 diff hist +13‎ Thermodynamic integration with harmonic reference ‎No edit summary
08:1808:18, 2 November 2023 diff hist +207‎ Thermodynamic integration with harmonic reference ‎No edit summary
08:1508:15, 2 November 2023 diff hist +267‎ Thermodynamic integration with harmonic reference ‎No edit summary
08:1208:12, 2 November 2023 diff hist +604‎ Thermodynamic integration with harmonic reference ‎No edit summary
08:0008:00, 2 November 2023 diff hist +2‎ Thermodynamic integration with harmonic reference ‎No edit summary
07:5907:59, 2 November 2023 diff hist −30‎ Thermodynamic integration with harmonic reference ‎No edit summary
07:5807:58, 2 November 2023 diff hist −2‎ Thermodynamic integration with harmonic reference ‎No edit summary
07:5707:57, 2 November 2023 diff hist +340‎ Thermodynamic integration with harmonic reference ‎No edit summary

6 November 2023

2 November 2023