A robust algorithm to locate automatically all types of critical points in the charge density and its Laplacian
Тип публикации: Journal Article
Дата публикации: 1994-09-01
SCImago Q2
WOS Q2
БС2
SJR: 0.5
CiteScore: 5.8
Impact factor: 2.9
ISSN: 00092614, 18734448
Physical and Theoretical Chemistry
General Physics and Astronomy
Краткое описание
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.
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Popelier P. L. A. A robust algorithm to locate automatically all types of critical points in the charge density and its Laplacian // Chemical Physics Letters. 1994. Vol. 228. No. 1-3. pp. 160-164.
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Popelier P. L. A. A robust algorithm to locate automatically all types of critical points in the charge density and its Laplacian // Chemical Physics Letters. 1994. Vol. 228. No. 1-3. pp. 160-164.
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TY - JOUR
DO - 10.1016/0009-2614(94)00897-3
UR - https://doi.org/10.1016/0009-2614(94)00897-3
TI - A robust algorithm to locate automatically all types of critical points in the charge density and its Laplacian
T2 - Chemical Physics Letters
AU - Popelier, Paul L. A.
PY - 1994
DA - 1994/09/01
PB - Elsevier
SP - 160-164
IS - 1-3
VL - 228
SN - 0009-2614
SN - 1873-4448
ER -
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@article{1994_Popelier,
author = {Paul L. A. Popelier},
title = {A robust algorithm to locate automatically all types of critical points in the charge density and its Laplacian},
journal = {Chemical Physics Letters},
year = {1994},
volume = {228},
publisher = {Elsevier},
month = {sep},
url = {https://doi.org/10.1016/0009-2614(94)00897-3},
number = {1-3},
pages = {160--164},
doi = {10.1016/0009-2614(94)00897-3}
}
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MLA
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Popelier, Paul L. A.. “A robust algorithm to locate automatically all types of critical points in the charge density and its Laplacian.” Chemical Physics Letters, vol. 228, no. 1-3, Sep. 1994, pp. 160-164. https://doi.org/10.1016/0009-2614(94)00897-3.
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