IRC DELTA0: Difference between revisions

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{{TAGDEF|IRC_DELTA0|real | 0.0015}}
{{TAGDEF|IRC_DELTA0|real | 0.0015}}


Description: {{TAG|IRC_DELTA0}} defines the tolerance factor <math>\Delta_0</math> in  &Aring; 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: Defines the tolerance factor <math>\Delta_0</math> in  &Aring; used in the {{TAG|IRC calculations}}.   
 
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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