A NEW ROBUST ALGORITHM FOR FULLY AUTOMATED-DETERMINATION OF ATTRACTOR INTERACTION LINES IN MOLECULES

A new algorithm for locating bond critical points and attractor interaction lines in molecules is described. The drawbacks of the conventional algorithm, which include occasional divergence and the need for good starting coordinates, are completely eliminated. The new approach employs parametric equations to describe the attractor interaction lines. It requires only the electron density and the Cartesian coordinates of nuclei as input, meaning that all of the bond critical points can be located in a completely automated fashion. The performance of the new algorithm is demonstrated for several medium-size and large molecules.