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

  • Popelier P
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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.

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Authors

  • P. L.A. Popelier

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