TURBOMOLE Users Forum

General FAQ => General FAQ => Topic started by: turbomaster on December 17, 2006, 12:24:48 pm

Title: The JOBEX script does not stop, although energy and gradient are converged.
Post by: turbomaster on December 17, 2006, 12:24:48 pm
Q: The JOBEX script does not stop, although energy and gradient have reached convergence.

A:
If you have switched from internal to cartesian coordinates or vice versa, check that in the control file only the appropriate keyword exists:

$maximum norm of cartesian gradient = 0.85863061E-09
$maximum norm of internal  gradient = 0.10462894E-01   

in this example, an geometry optimization with cartesian coordinates will run forever since JOBEX also checks for the internal gradient which never will reach convergence...