High-Speed Calculation of AIM Charges through the Electronegativity Equalization Method-Reference-Cited by-同舟云学术

High-Speed Calculation of AIM Charges through the Electronegativity Equalization Method

Published:2004-10-22 Issue:46 Volume:108 Page:10359-10366
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Bultinck P.¹,Vanholme R.¹,Popelier P. L. A.¹,De Proft F.¹,Geerlings P.¹

Affiliation:

1. Department of Inorganic and Physical Chemistry, Ghent University, Krijgslaan 281 (S-3), B-9000 Gent, Belgium, School of Chemistry, University of Manchester, Manchester M60 1QD, Great Britain, and Eenheid Algemene Chemie (ALGC), Free University of Brussels (VUB), Pleinlaan 2, B-1050 Brussels, Belgium

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp046928l

Reference52 articles.

1. Criteria for the Construction of Good Self‐Consistent‐Field Molecular Orbital Wave Functions, and the Significance of LCAO‐MO Population Analysis

2. On the Nonorthogonality Problem

3. Atomic charges derived from semiempirical methods

4. An approach to computing electrostatic charges for molecules

5. Determining atom-centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis

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