IRC DIRECTION: Difference between revisions

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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>.

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 must be from the inverval .