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Conversion from Internal to Cartesian Coordinates

Due to translational and rotational degrees of freedom and the non-linear dependence of internal coordinates upon cartesian coordinates, there is no unique set of cartesian coordinates for a given set of internal coordinates. Therefore an iterative procedure is employed to calculate the next local solution for a given cartesian start coordinates. This task may be performed using the relax program, but it is much easier done within a define session.



TURBOMOLE M