TSSEARCH_DISP_TOL (.param)
Keyword type
Real
Description
This keyword controls the tolerance for accepting convergence of the ionic displacement during a transition state search.
This parameter must be greater than 0.
The maximum value of the ionic displacement during the last iteration must be less than this value for convergence.
Default
0.01 Bohr
Example
TSSEARCH_DISP_TOL : 0.012 Bohr