IRC MINSTEP: Difference between revisions

Revision as of 12:35, 12 November 2023

IRC_MINSTEP = real
Default: IRC_MINSTEP = 0.0250

Description: defines the lower limit for the step size (in fs).

---

The damped-velocity-Verlet algorithm for the IRC calculations uses an adaptively varying size of the time step. It is dependent on the estimated accuracy of the previous step. IRC_MINSTEP defines the lower limit for the step size in fs.

@@ Line 2: / Line 2: @@
 {{TAGDEF|IRC_MINSTEP|real | 0.0250}}
-Description: The damped velocity Verlet algorithm for the {{TAG|IRC calculations}} uses a variable step size that dependence on the estimated accuracy of the previous step. The parameter {{TAG|IRC_MINSTEP}} defines the lower limit for the step size (in fs).
+Description: defines the lower limit for the step size (in fs).
+---
+The damped-velocity-Verlet algorithm for the [[IRC calculations]] uses an adaptively varying size of the time step. It is dependent on the estimated accuracy of the previous step. {{TAG|IRC_MINSTEP}} defines the lower limit for the step size in fs.
 == 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]]