IRC DIRECTION: Difference between revisions

Revision as of 10:05, 6 November 2023

IRC_DIRECTION = -1 | 1
Default: IRC_DIRECTION = 1

Description: IRC_DIRECTION defines direction of the initial displacement (-1|1 – negative|positive) used in IRC calculations. The value of $\lambda$ must be from the inverval $\langle 0, 1 \rangle$ .

Revision as of 10:02, 6 November 2023 (view source) Tbucko (talk \| contribs) No edit summary ← Older edit		Revision as of 10:05, 6 November 2023 (view source) Tbucko (talk \| contribs) No edit summary Newer edit →
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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>.