DOI: 10.1002/qua.560520104. A comprehensive approach to molecular charge density models: From distributed multipoles to fitted atomic charges

A comprehensive approach to molecular charge density models: From distributed multipoles to fitted atomic charges

10.1002/qua.560520104

Crossref journal-article

Wiley

International Journal of Quantum Chemistry (311)

Abstract

AbstractSome alternative methodologies for the construction of reliable charge density models, involving distributed multipole schemes, potential fitted atomic charges, and a recent approach proposed by Ferenczy, are compared and analyzed critically. Ferenczy's method, which combines the distributed multipole description and the classical least‐squares fit, allows one to get an insight into the well‐known shortcomings of standard potential‐ or field‐derived atomic charge models. It is now demonstrated that the conformational dependence of fitted point charges is not exclusively due to through‐space inductive effects, but that it can be partly rationalized by the reorientation of the atomic multipoles. © 1994 John Wiley & Sons, Inc.

Bibliography

ÃngyÃ¡n, J. G., & Chipot, C. (1994). A comprehensive approach to molecular charge density models: From distributed multipoles to fitted atomic charges. International Journal of Quantum Chemistry, 52(1), 17â37. Portico.

Authors 2

János G. Ángyán (first)
Christophe Chipot (additional)

References 38 Referenced 46

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10.1021/j100323a006
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{'key': 'e_1_2_1_5_2', 'volume-title': 'Lecture Notes in Chemistry', 'author': 'Clementi E.', 'year': '1976'} / Lecture Notes in Chemistry by Clementi E. (1976)
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10.1002/jcc.540120802
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{'key': 'e_1_2_1_9_2', 'volume-title': 'Gaussian 90, Revision H', 'author': 'Frisch M. J.', 'year': '1990'} / Gaussian 90, Revision H by Frisch M. J. (1990)
{'key': 'e_1_2_1_10_2', 'volume-title': 'Gaussian 92, Revision D1', 'author': 'Frisch M.', 'year': '1992'} / Gaussian 92, Revision D1 by Frisch M. (1992)
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10.1002/jcc.540131007
{'key': 'e_1_2_1_13_2', 'volume-title': 'GRID: Fortran Program Performing Charge Fitting to Molecular Electrostatic Potentials', 'author': 'Chipot C.', 'year': '1992'} / GRID: Fortran Program Performing Charge Fitting to Molecular Electrostatic Potentials by Chipot C. (1992)
{'key': 'e_1_2_1_14_2', 'volume-title': 'MULFIT: Fortran Program Performing Charge Fitting to Multipole Series', 'author': 'Ferenczy G.', 'year': '1992'} / MULFIT: Fortran Program Performing Charge Fitting to Multipole Series by Ferenczy G. (1992)
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Dates

Type	When
Created	20 years, 8 months ago (Dec. 28, 2004, 4:14 a.m.)
Deposited	1 year, 10 months ago (Oct. 24, 2023, 8:20 a.m.)
Indexed	1 month, 1 week ago (July 27, 2025, 3:30 a.m.)
Issued	30 years, 11 months ago (Sept. 15, 1994)
Published	30 years, 11 months ago (Sept. 15, 1994)
Published Online	20 years, 11 months ago (Sept. 21, 2004)
Published Print	30 years, 11 months ago (Sept. 15, 1994)

Funders 0

None

BibTeX

@article{_ngy_n_1994, title={A comprehensive approach to molecular charge density models: From distributed multipoles to fitted atomic charges}, volume={52}, ISSN={1097-461X}, url={http://dx.doi.org/10.1002/qua.560520104}, DOI={10.1002/qua.560520104}, number={1}, journal={International Journal of Quantum Chemistry}, publisher={Wiley}, author={Ángyán, János G. and Chipot, Christophe}, year={1994}, month=sep, pages={17–37} }

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