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Structure Optimizations using the JOBEX Script

In its normal mode of operation, the shell script jobex controls and executes automatic optimizations of molecular geometry parameters. It will cycle through the direct SCF, gradient and force relaxation programs and stop if either the maximum number of cycles is reached or the convergence criteria (change in the total energy, maximum norm of the gradient) are fulfilled. By default, the executable programs are taken from the load modules library within the TURBOMOLE directory.



Subsections

TURBOMOLE M