TURBOMOLE Modules > Jobex: Structure Optimization and Molecular Dynamics

Gradient Convergence Control

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Dempsey:
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

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