The Electronegativity Equalization Method I: Parametrization and Validation for Atomic Charge Calculations
โ Scribed by Bultinck, P.; Langenaeker, W.; Lahorte, P.; De Proft, F.; Geerlings, P.; Waroquier, M.; Tollenaere, J. P.
- Book ID
- 118233916
- Publisher
- American Chemical Society
- Year
- 2002
- Tongue
- English
- Weight
- 93 KB
- Volume
- 106
- Category
- Article
- ISSN
- 1089-5639
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## Abstract We report an approach for the determination of atomic monopoles of macromolecular systems using connectivity and geometry parameters alone. The method is appropriate also for the calculation of charge distributions based on the quantum mechanically determined wave function and does not
## Abstract The electronegativity equalization method (EEM) was developed by Mortier et al. as a semiempirical method based on the densityโfunctional theory. After parameterization, in which EEM parameters __A__~__i__~, __B__~__i__~, and adjusting factor ฮบ are obtained, this approach can be used fo