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

P. L A Popelier

doi:10.1016/0009-2614(94)00897-3

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

P. L A Popelier

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Pages (from-to)	160-164
Number of pages	4
Journal	Chemical Physics Letters
Volume	228
Issue number	1-3
DOIs	https://doi.org/10.1016/0009-2614(94)00897-3
Publication status	Published - 30 Sept 1994

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title = "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. {\textcopyright} 1994.",

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N2 - 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.

AB - 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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DO - 10.1016/0009-2614(94)00897-3

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VL - 228

SP - 160

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

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

Abstract

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