IRC DELTA0: Difference between revisions
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{{DISPLAYTITLE:IRC_DELTA0}} | {{DISPLAYTITLE:IRC_DELTA0}} | ||
{{TAGDEF| | {{TAGDEF|IRC_DELTA0|real | 0.0015}} | ||
Description: | 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 == | |||
[[IRC calculations]], | |||
{{TAG|IRC_DIRECTION }}, | |||
{{TAG|IRC_STOP}}, | |||
{{TAG|IRC_MINSTEP}}, | |||
{{TAG|IRC_MAXSTEP}}, | |||
{{TAG|IRC_VNORM0}} | |||
[[Category:INCAR tag]][[Category: Transition states]] | |||
Latest revision as of 12:23, 12 November 2023
IRC_DELTA0 = real
Default: IRC_DELTA0 = 0.0015
Description: Defines the tolerance factor in Å used in the IRC calculations.
The smaller the value of IRC_DELTA0, the closer the computed IRC trajectory follows the true IRC pathway. However, a small tolerance factor necessitates more time steps and, thus, computational effort.
Related tags and articles
IRC calculations, IRC_DIRECTION , IRC_STOP, IRC_MINSTEP, IRC_MAXSTEP, IRC_VNORM0