Software package SIMPRE-Revisited.
In: Journal of Computational Chemistry, Jg. 35 (2014-10-05), Heft 26, S. 1935-1942
Online
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Zugriff:
This article elucidates the pitfalls identified in the software package SIMPRE recently developed by Baldoví et al. (J. Comput. Chem. 2013, 34, 1961) for modeling the spectroscopic and magnetic properties of single ion magnets as well as single-molecule magnets. Analysis of the methodology used therein reveals that the crystal field parameters (CFPs), expressed nominally in the Stevens formalism, exhibit features characteristic for the CFPs expressed in the Wybourne notation. The resemblance of the two types of CFPs introduces a serious confusion that may lead to wrong comparisons of the CFPs taken from various sources. To clarify this confusion, the properties of the CFPs [ABSTRACT FROM AUTHOR]
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Software package SIMPRE-Revisited.
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Autor/in / Beteiligte Person: | Karbowiak, Mirosław ; Rudowicz, Czesław |
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Zeitschrift: | Journal of Computational Chemistry, Jg. 35 (2014-10-05), Heft 26, S. 1935-1942 |
Veröffentlichung: | 2014 |
Medientyp: | academicJournal |
ISSN: | 0192-8651 (print) |
DOI: | 10.1002/jcc.23700 |
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