IRC DIRECTION - Revision history

Huebsch at 05:37, 12 November 2023

2023-11-12T05:37:30Z

← Older revision		Revision as of 05:37, 12 November 2023
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	{{TAGDEF\|IRC_DIRECTION\|-1 {{!}} 1 \| 1}}		{{TAGDEF\|IRC_DIRECTION\|-1 {{!}} 1 \| 1}}

	Description: ~~{{TAG\|IRC_DIRECTION}} defines~~ direction of the initial displacement of the initial transition state structure along the unstable direction (corresponding to Hesse matrix eigenmode with negative force constant) used in ~~{{TAG\|~~IRC calculations}}. Only the values 1 and -1 are allowed, corresponding to the parallel and the antiparallel directions, respectively.		Description: Defines the direction of the initial displacement of the initial transition-state structure in [[IRC calculations]].

			-----

			Defines the direction of the initial displacement of the initial transition-state structure along the unstable direction (corresponding to Hesse matrix eigenmode with negative force constant) used in [[IRC calculations]]. Only the values 1 and -1 are allowed, corresponding to the parallel and the antiparallel directions, respectively.

	== Related tags and articles ==		== Related tags and articles ==
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	{{TAG\|IRC_MAXSTEP}},		{{TAG\|IRC_MAXSTEP}},
	{{TAG\|IRC_VNORM0}}		{{TAG\|IRC_VNORM0}}

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

Tbucko at 10:33, 6 November 2023

2023-11-06T10:33:35Z

← Older revision		Revision as of 10:33, 6 November 2023
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	Description: {{TAG\|IRC_DIRECTION}} defines direction of the initial displacement of the initial transition state structure along the unstable direction (corresponding to Hesse matrix eigenmode with negative force constant) used in {{TAG\|IRC calculations}}. Only the values 1 and -1 are allowed, corresponding to the parallel and the antiparallel directions, respectively.		Description: {{TAG\|IRC_DIRECTION}} defines direction of the initial displacement of the initial transition state structure along the unstable direction (corresponding to Hesse matrix eigenmode with negative force constant) used in {{TAG\|IRC calculations}}. Only the values 1 and -1 are allowed, corresponding to the parallel and the antiparallel directions, respectively.

			== Related tags and articles ==
			{{TAG\|IRC calculations}},
			{{TAG\|IRC_STOP}},
			{{TAG\|IRC_DELTA0}},
			{{TAG\|IRC_MINSTEP}},
			{{TAG\|IRC_MAXSTEP}},
			{{TAG\|IRC_VNORM0}}

Tbucko at 10:10, 6 November 2023

2023-11-06T10:10:03Z

← Older revision		Revision as of 10:10, 6 November 2023
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	{{TAGDEF\|IRC_DIRECTION\|-1 {{!}} 1 \| 1}}		{{TAGDEF\|IRC_DIRECTION\|-1 {{!}} 1 \| 1}}

	Description: {{TAG\|IRC_DIRECTION}} defines direction of the initial displacement of the initial transition state structure along the unstable direction (corresponding to Hesse matrix eigenmode with negative force constant) used in {{TAG\|IRC calculations}}. Only the values 1 and -1 are allowed, corresponding to the parallel and the antiparallel ~~direction~~.		Description: {{TAG\|IRC_DIRECTION}} defines direction of the initial displacement of the initial transition state structure along the unstable direction (corresponding to Hesse matrix eigenmode with negative force constant) used in {{TAG\|IRC calculations}}. Only the values 1 and -1 are allowed, corresponding to the parallel and the antiparallel directions, respectively.

Tbucko at 10:09, 6 November 2023

2023-11-06T10:09:42Z

← Older revision		Revision as of 10:09, 6 November 2023
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	{{TAGDEF\|IRC_DIRECTION\|-1 {{!}} 1 \| 1}}		{{TAGDEF\|IRC_DIRECTION\|-1 {{!}} 1 \| 1}}

	Description: {{TAG\|IRC_DIRECTION}} defines direction of the initial displacement (~~-1\|1 –~~ negative~~\|positive~~) used in {{TAG\|IRC calculations}}. ~~The value of <math>\lambda</math> must be from~~ the ~~inverval <math>\langle 0~~, ~~1 \rangle</math>~~.		Description: {{TAG\|IRC_DIRECTION}} defines direction of the initial displacement of the initial transition state structure along the unstable direction (corresponding to Hesse matrix eigenmode with negative force constant) used in {{TAG\|IRC calculations}}. Only the values 1 and -1 are allowed, corresponding to the parallel and the antiparallel direction.

Tbucko at 10:05, 6 November 2023

2023-11-06T10:05:56Z

← Older revision		Revision as of 10:05, 6 November 2023
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	{{TAGDEF\|IRC_DIRECTION\|-1 {{!}} 1 \| 1}}		{{TAGDEF\|IRC_DIRECTION\|-1 {{!}} 1 \| 1}}

	Description: {{TAG\|~~TI_LAMBDA~~}} defines the ~~coupling parameter <math>\lambda</math>~~ used in ~~[[:Category:Thermodynamic integration with harmonic reference~~\|~~Thermodynamic integration with harmonic reference]]~~. The value of <math>\lambda</math> must be from the inverval <math>\langle 0, 1 \rangle</math>.		Description: {{TAG\|IRC_DIRECTION}} defines direction of the initial displacement (-1\|1 – negative\|positive) used in {{TAG\|IRC calculations}}. The value of <math>\lambda</math> must be from the inverval <math>\langle 0, 1 \rangle</math>.

Tbucko at 10:02, 6 November 2023

2023-11-06T10:02:48Z

← Older revision		Revision as of 10:02, 6 November 2023
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	{{DISPLAYTITLE:IRC_DIRECTION}}		{{DISPLAYTITLE:IRC_DIRECTION}}
	{{TAGDEF\|IRC_DIRECTION\|-1 {{!}} 1 ~~{{!}}~~ \| 1}}		{{TAGDEF\|IRC_DIRECTION\|-1 {{!}} 1 \| 1}}

	Description: {{TAG\|TI_LAMBDA}} defines the coupling parameter <math>\lambda</math> used in [[:Category:Thermodynamic integration with harmonic reference\|Thermodynamic integration with harmonic reference]]. The value of <math>\lambda</math> must be from the inverval <math>\langle 0, 1 \rangle</math>.		Description: {{TAG\|TI_LAMBDA}} defines the coupling parameter <math>\lambda</math> used in [[:Category:Thermodynamic integration with harmonic reference\|Thermodynamic integration with harmonic reference]]. The value of <math>\lambda</math> must be from the inverval <math>\langle 0, 1 \rangle</math>.

Tbucko: Created page with "{{DISPLAYTITLE:IRC_DIRECTION}} {{TAGDEF|IRC_DIRECTION|-1 {{!}} 1 {{!}} | 1}} Description: {{TAG|TI_LAMBDA}} defines the coupling parameter $\lambda$ used in :Cat..."

2023-11-06T10:02:28Z

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..."

New page

{{DISPLAYTITLE:IRC_DIRECTION}}
{{TAGDEF|IRC_DIRECTION|-1 {{!}} 1 {{!}} | 1}}

Description: {{TAG|TI_LAMBDA}} defines the coupling parameter <math>\lambda</math> used in [[:Category:Thermodynamic integration with harmonic reference|Thermodynamic integration with harmonic reference]]. The value of <math>\lambda</math> must be from the inverval <math>\langle 0, 1 \rangle</math>.

← Older revision		Revision as of 10:33, 6 November 2023
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	Description: {{TAG\|IRC_DIRECTION}} defines direction of the initial displacement of the initial transition state structure along the unstable direction (corresponding to Hesse matrix eigenmode with negative force constant) used in {{TAG\|IRC calculations}}. Only the values 1 and -1 are allowed, corresponding to the parallel and the antiparallel directions, respectively.		Description: {{TAG\|IRC_DIRECTION}} defines direction of the initial displacement of the initial transition state structure along the unstable direction (corresponding to Hesse matrix eigenmode with negative force constant) used in {{TAG\|IRC calculations}}. Only the values 1 and -1 are allowed, corresponding to the parallel and the antiparallel directions, respectively.

			== Related tags and articles ==
			{{TAG\|IRC calculations}},
			{{TAG\|IRC_STOP}},
			{{TAG\|IRC_DELTA0}},
			{{TAG\|IRC_MINSTEP}},
			{{TAG\|IRC_MAXSTEP}},
			{{TAG\|IRC_VNORM0}}