TURBOMOLE Users Forum
TURBOMOLE Modules => Jobex: Structure Optimization and Molecular Dynamics => Topic started by: Dempsey on April 07, 2022, 12:16:05 PM
-
Dear Users,
I have a structure that is struggling to converge but I am not comfortable dropping to very relaxed convergence criteria such as -gcart 2. The energy converges to 6 decimal places but the gradient value sits at 0.001192 au which is very close to the default -gcart 3 which can only take integer values. Can I manually set the gradient to converge at < 0.0012?
I have tried to move my files to a new directory and run NumForce on the structure and it came back with no imaginary modes but I feel like the result is questionable, what are your thoughts on this?
Best,
Dempsey