Class IV Charge Model for the Self-Consistent Charge Density-Functional Tight-Binding Method

Class IV charges obtained using charge model 3 (CM3) have been shown to provide a realistic description of molecular charge distributions, even when obtained by mapping from highly approximate semiempirical wave functions. In the present study, the CM3 approach is extended to the self-consistent cha...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2004-04, Vol.108 (13), p.2545-2549
Hauptverfasser:	Kalinowski, Jaroslaw A, Lesyng, Bogdan, Thompson, Jason D, Cramer, Christopher J, Truhlar, Donald G
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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