A ROBUST ALGORITHM TO LOCATE AUTOMATICALLY ALL TYPES OF CRITICAL-POINTS IN THE CHARGE-DENSITY AND ITS LAPLACIAN

The location of critical points in the charge density and its Laplacian using the Newton-Raphson technique can be unsatisfactory for molecules and molecular complexes with a more challenging topology. An eigenvector following method is proposed to locate reliably all types of critical points without the need for good starting points. A completely automatic algorithm for the full analysis of critical points has been implemented in the program MORPHY.