IRC DELTA0: Difference between revisions

Latest revision as of 12:23, 12 November 2023

IRC_DELTA0 = real
Default: IRC_DELTA0 = 0.0015

Description: Defines the tolerance factor $\Delta _{0}$ 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 $\Delta _{0}$ necessitates more time steps and, thus, computational effort.

@@ Line 2: / Line 2: @@
 {{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}}.
+----
+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 ==
-{{TAG|IRC calculations}},
+[[IRC calculations]],
 {{TAG|IRC_DIRECTION }},
 {{TAG|IRC_STOP}},
@@ Line 11: / Line 15: @@
 {{TAG|IRC_MAXSTEP}},
 {{TAG|IRC_VNORM0}}
+[[Category:INCAR tag]][[Category: Transition states]]