A robust algorithm to locate automatically all types of critical points in the charge density and its Laplacian

Abstract

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. © 1994.