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

被引：186

作者：

POPELIER, PLA

机构：

[1] University Chemical Laboratory, Cambridge, CB2 1EW, Lensfield Road

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 228卷 / 1-3期

关键词：

D O I：

10.1016/0009-2614(94)00897-3

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：160 / 164

页数：5

共 18 条

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