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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.
Structure Optimizations using the JOBEX Script