IRC DELTA0 - Revision history

Huebsch at 12:23, 12 November 2023

2023-11-12T12:23:43Z

← Older revision		Revision as of 12:23, 12 November 2023
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	{{TAGDEF\|IRC_DELTA0\|real \| 0.0015}}		{{TAGDEF\|IRC_DELTA0\|real \| 0.0015}}

	Description: ~~{{TAG\|IRC_DELTA0}} defines~~ the tolerance factor <math>\Delta_0</math> in Å used in the {{TAG\|IRC calculations}}. The smaller the value, the closer the computed trajectory follows the true IRC ~~but the~~ more ~~DFT~~ steps ~~is needed in the calculation~~.		Description: Defines the tolerance factor <math>\Delta_0</math> in Å used in the {{TAG\|IRC calculations}}.

			----

			The smaller the value of {{TAG\|IRC_DELTA0}}, the closer the computed IRC trajectory follows the true IRC pathway. However, a small tolerance factor <math>\Delta_0</math> necessitates more time steps and, thus, computational effort.

	== Related tags and articles ==		== Related tags and articles ==
	~~{{TAG\|~~IRC calculations}},		[[IRC calculations]],
	{{TAG\|IRC_DIRECTION }},		{{TAG\|IRC_DIRECTION }},
	{{TAG\|IRC_STOP}},		{{TAG\|IRC_STOP}},
Line 11:		Line 15:
	{{TAG\|IRC_MAXSTEP}},		{{TAG\|IRC_MAXSTEP}},
	{{TAG\|IRC_VNORM0}}		{{TAG\|IRC_VNORM0}}

			[[Category:INCAR tag]][[Category: Transition states]]

Tbucko at 10:34, 6 November 2023

2023-11-06T10:34:16Z

← Older revision		Revision as of 10:34, 6 November 2023
Line 3:		Line 3:

	Description: {{TAG\|IRC_DELTA0}} defines the tolerance factor <math>\Delta_0</math> in Å used in the {{TAG\|IRC calculations}}. The smaller the value, the closer the computed trajectory follows the true IRC but the more DFT steps is needed in the calculation.		Description: {{TAG\|IRC_DELTA0}} defines the tolerance factor <math>\Delta_0</math> in Å used in the {{TAG\|IRC calculations}}. The smaller the value, the closer the computed trajectory follows the true IRC but the more DFT steps is needed in the calculation.

			== Related tags and articles ==
			{{TAG\|IRC calculations}},
			{{TAG\|IRC_DIRECTION }},
			{{TAG\|IRC_STOP}},
			{{TAG\|IRC_MINSTEP}},
			{{TAG\|IRC_MAXSTEP}},
			{{TAG\|IRC_VNORM0}}

Tbucko at 10:17, 6 November 2023

2023-11-06T10:17:40Z

← Older revision		Revision as of 10:17, 6 November 2023
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	{{DISPLAYTITLE:IRC_DELTA0}}		{{DISPLAYTITLE:IRC_DELTA0}}
	{{TAGDEF\|~~IRC_STOP~~\|real \| 0.0015}}		{{TAGDEF\|IRC_DELTA0\|real \| 0.0015}}

	Description: {{TAG\|IRC_DELTA0}} defines the tolerance factor <math>\Delta_0</math> in Å used in the {{TAG\|IRC calculations}}. The smaller the value, the closer the computed trajectory follows the true IRC but the more DFT steps is needed in the calculation.		Description: {{TAG\|IRC_DELTA0}} defines the tolerance factor <math>\Delta_0</math> in Å used in the {{TAG\|IRC calculations}}. The smaller the value, the closer the computed trajectory follows the true IRC but the more DFT steps is needed in the calculation.

Tbucko: Created page with "{{DISPLAYTITLE:IRC_DELTA0}} {{TAGDEF|IRC_STOP|real | 0.0015}} Description: {{TAG|IRC_DELTA0}} defines the tolerance factor $\Delta_0$ in Å used in the {{TAG..."

2023-11-06T10:16:18Z

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..."

New page

{{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|IRC calculations}}. The smaller the value, the closer the computed trajectory follows the true IRC but the more DFT steps is needed in the calculation.

← Older revision		Revision as of 12:23, 12 November 2023
Line 2:		Line 2:
	{{TAGDEF\|IRC_DELTA0\|real \| 0.0015}}		{{TAGDEF\|IRC_DELTA0\|real \| 0.0015}}

	Description: ~~{{TAG\|IRC_DELTA0}} defines~~ the tolerance factor <math>\Delta_0</math> in Å used in the {{TAG\|IRC calculations}}. The smaller the value, the closer the computed trajectory follows the true IRC ~~but the~~ more ~~DFT~~ steps ~~is needed in the calculation~~.		Description: Defines the tolerance factor <math>\Delta_0</math> in Å used in the {{TAG\|IRC calculations}}.

			----

			The smaller the value of {{TAG\|IRC_DELTA0}}, the closer the computed IRC trajectory follows the true IRC pathway. However, a small tolerance factor <math>\Delta_0</math> necessitates more time steps and, thus, computational effort.

	== Related tags and articles ==		== Related tags and articles ==
	~~{{TAG\|~~IRC calculations}},		[[IRC calculations]],
	{{TAG\|IRC_DIRECTION }},		{{TAG\|IRC_DIRECTION }},
	{{TAG\|IRC_STOP}},		{{TAG\|IRC_STOP}},
Line 11:		Line 15:
	{{TAG\|IRC_MAXSTEP}},		{{TAG\|IRC_MAXSTEP}},
	{{TAG\|IRC_VNORM0}}		{{TAG\|IRC_VNORM0}}

			[[Category:INCAR tag]][[Category: Transition states]]

IRC DELTA0 - Revision history

Huebsch at 12:23, 12 November 2023

Tbucko at 10:34, 6 November 2023

Tbucko at 10:17, 6 November 2023

Tbucko: Created page with "{{DISPLAYTITLE:IRC_DELTA0}} {{TAGDEF|IRC_STOP|real | 0.0015}} Description: {{TAG|IRC_DELTA0}} defines the tolerance factor \Delta_0 in Å used in the {{TAG..."

Tbucko: Created page with "{{DISPLAYTITLE:IRC_DELTA0}} {{TAGDEF|IRC_STOP|real | 0.0015}} Description: {{TAG|IRC_DELTA0}} defines the tolerance factor $\Delta_0$ in Å used in the {{TAG..."