Dear Turbomole Users,
as far as I know, the jobex script for minimization finds the closest local minimum. It does not find the global minimum. I am working with a long chain hydrocarbon. but, after minimization, it remains in the straight chain structure which is unlikely because it is expected that the long chain should be somewhat bent in its ground state, i.e., global minimum.
When I am drawing a bent structure of the hydrocarbon by hand and minimizing the structure using the jobex script, at the end, it gives a structure which is little bit bent. so, it seems that the straight chain structure is not the global minimum because if it was a global minimum, then I would get the straight chain structure begining from any structure, straight or bent.
My question is, is their any way to find the global minimum in Turbomole?
Regards,
jit mukherjee
