✦ LIBER ✦

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

✍ Scribed by P.L.A. Popelier

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 361 KB
Volume: 228
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)00897-3

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✦ Synopsis

AbSlIWt

The location of critical points in the charge density and its Laplacian using the Newton-Raphson technique can be unsatisfao tory for molecules and molecular complexes with a more challenging topology. An eigenvector following method is proposed to locate reliably afl 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.