User contributions for Tbucko
19 January 2024
- 10:5110:51, 19 January 2024 diff hist +566 N LTSSURF Created page with "{{TAGDEF|LTSSURF|.TRUE. {{!}} .FALSE.|.FALSE.}} Description: if {{TAGDEF|LTSSURF}} set to .TRUE., the standard parametrization of the Tkatchenko-Scheffler method is replaced by the one designed to enable reliable modeling of structure and stability for a broad class of organic molecules adsorbed on metal surfaces is activated<ref>[https://journals.aps.org/prb/abstract/10.1103/PhysRevB.93.035118 V. G. Ruiz, W. Liu, and A. Tkatchenko, Phys. Rev. B 93, 035118 (2016).]</ref..."
- 10:4810:48, 19 January 2024 diff hist +8 Tkatchenko-Scheffler method No edit summary current
- 10:4710:47, 19 January 2024 diff hist +106 Tkatchenko-Scheffler method No edit summary
- 10:4610:46, 19 January 2024 diff hist 0 IVDW No edit summary
- 10:4510:45, 19 January 2024 diff hist +1 IVDW No edit summary
1 December 2023
- 22:5822:58, 1 December 2023 diff hist −2 TI LAMBDA No edit summary current Tag: Visual edit: Switched
- 16:0816:08, 1 December 2023 diff hist +484 Construction:Müller-Plathe method No edit summary
- 16:0416:04, 1 December 2023 diff hist +89 Construction:Müller-Plathe method No edit summary
- 16:0016:00, 1 December 2023 diff hist −1 Construction:Müller-Plathe method No edit summary
- 15:5915:59, 1 December 2023 diff hist +338 Construction:Müller-Plathe method No edit summary
- 10:3410:34, 1 December 2023 diff hist −84 Construction:Müller-Plathe method No edit summary
- 09:2509:25, 1 December 2023 diff hist +190 Construction:Müller-Plathe method No edit summary
- 09:2109:21, 1 December 2023 diff hist +60 Construction:Müller-Plathe method No edit summary
30 November 2023
- 16:1316:13, 30 November 2023 diff hist +9 Intrinsic-reaction-coordinate calculations →Practical example current
- 16:1216:12, 30 November 2023 diff hist +16 Intrinsic-reaction-coordinate calculations →Practical example
- 16:1116:11, 30 November 2023 diff hist +80 Intrinsic-reaction-coordinate calculations →Practical example
- 16:0816:08, 30 November 2023 diff hist +100 Intrinsic-reaction-coordinate calculations No edit summary Tag: Visual edit
- 16:0716:07, 30 November 2023 diff hist +187 Intrinsic-reaction-coordinate calculations →Practical example Tag: Visual edit
- 16:0416:04, 30 November 2023 diff hist +24 Intrinsic-reaction-coordinate calculations →Practical example
- 16:0316:03, 30 November 2023 diff hist +61 N File:IrcExample1.png an IRC profile generated in a practical example current
- 16:0216:02, 30 November 2023 diff hist +2 Intrinsic-reaction-coordinate calculations →Practical example Tag: Visual edit
- 15:5515:55, 30 November 2023 diff hist +263 Intrinsic-reaction-coordinate calculations →Practical example Tag: Visual edit
- 15:5215:52, 30 November 2023 diff hist +1 Intrinsic-reaction-coordinate calculations →Practical example
- 15:5215:52, 30 November 2023 diff hist +1 Intrinsic-reaction-coordinate calculations →Practical example
- 15:5215:52, 30 November 2023 diff hist +257 Intrinsic-reaction-coordinate calculations →Practical example
- 15:5015:50, 30 November 2023 diff hist +179 Intrinsic-reaction-coordinate calculations →Practical example Tag: Visual edit
- 15:4615:46, 30 November 2023 diff hist +5 Intrinsic-reaction-coordinate calculations →Practical example Tag: Manual revert
- 15:4615:46, 30 November 2023 diff hist −5 Intrinsic-reaction-coordinate calculations →Practical example
- 15:4315:43, 30 November 2023 diff hist +12 Intrinsic-reaction-coordinate calculations →Practical example
- 15:4115:41, 30 November 2023 diff hist +163 m File:GenerateMLFF.zip No edit summary current Tag: Visual edit
- 15:3915:39, 30 November 2023 diff hist 0 N File:GenerateMLFF.zip No edit summary
- 15:2915:29, 30 November 2023 diff hist +121 m Intrinsic-reaction-coordinate calculations →Practical example Tag: Visual edit
- 11:4011:40, 30 November 2023 diff hist +51 Intrinsic-reaction-coordinate calculations →Practical example
- 11:3911:39, 30 November 2023 diff hist −7 Intrinsic-reaction-coordinate calculations →Practical example
- 11:2611:26, 30 November 2023 diff hist +34 Intrinsic-reaction-coordinate calculations →Practical example
- 11:2011:20, 30 November 2023 diff hist +2 Intrinsic-reaction-coordinate calculations →Practical example
- 11:2011:20, 30 November 2023 diff hist −78 m Intrinsic-reaction-coordinate calculations →Practical example Tag: Visual edit
- 11:1911:19, 30 November 2023 diff hist +1,129 Intrinsic-reaction-coordinate calculations →Practical example
- 11:0811:08, 30 November 2023 diff hist +329 m Intrinsic-reaction-coordinate calculations →Practical example Tag: Visual edit
- 10:5110:51, 30 November 2023 diff hist +206 Intrinsic-reaction-coordinate calculations →Practical example
- 10:4910:49, 30 November 2023 diff hist −60 m Intrinsic-reaction-coordinate calculations No edit summary Tag: Visual edit
- 10:4510:45, 30 November 2023 diff hist +128 Intrinsic-reaction-coordinate calculations →Practical example
- 10:4310:43, 30 November 2023 diff hist +1,053 Intrinsic-reaction-coordinate calculations No edit summary
- 10:4010:40, 30 November 2023 diff hist +296 m Intrinsic-reaction-coordinate calculations →Practical example Tag: Visual edit
- 10:3410:34, 30 November 2023 diff hist +73 Intrinsic-reaction-coordinate calculations →Practical example
- 10:3310:33, 30 November 2023 diff hist +80 Intrinsic-reaction-coordinate calculations No edit summary
- 10:2710:27, 30 November 2023 diff hist −1 Intrinsic-reaction-coordinate calculations No edit summary
- 10:2110:21, 30 November 2023 diff hist +78 Intrinsic-reaction-coordinate calculations No edit summary
7 November 2023
- 07:5207:52, 7 November 2023 diff hist −10 Construction:Müller-Plathe method No edit summary
6 November 2023
- 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
2 November 2023
- 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 current
- 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
- 07:5407:54, 2 November 2023 diff hist +422 Thermodynamic integration with harmonic reference No edit summary