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Output

There will be an output written to file bsse_out. In this file, you will find all individual energies computed which were used to calculate the last cp-corrected energy. The same holds true for the last gradients, which are written to grad_out.

The convergence criteria and their current values are written out at the not.converged file. For the possible options to control convergence check the subsection for the optimization program used (statpt, which is used by default, or relax). Since for weak complexes the force constants for intra- and intermolecular bonds very strongly in magnitude, it is recommended to use whenever possible redundant internal coordinates.


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