IRC DELTA0: Difference between revisions
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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}} | |||
Revision as of 10:34, 6 November 2023
IRC_DELTA0 = real
Default: IRC_DELTA0 = 0.0015
Description: IRC_DELTA0 defines the tolerance factor [math]\displaystyle{ \Delta_0 }[/math] in Å used in the 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
IRC calculations, IRC_DIRECTION , IRC_STOP, IRC_MINSTEP, IRC_MAXSTEP, IRC_VNORM0