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  • 1
    Electronic Resource
    Electronic Resource
    A test of the Hirshfeld definition of atomic charges and moments (1992)
    Springer
    Theoretical chemistry accounts 83 (1992), S. 319-330 
    Details
    ISSN: 1432-2234
    Keywords: Hirshfeld population analysis ; Molecular density ; “Local” moments ; Charges
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The Hirshfeld population analysis scheme which carves the molecular density into atomic density contributions is tested. This method does not require a reference to basis sets or their respective locations, but is based on a different physical and mathematical footing. The advantage of this method is that, when the molecular deformation density converges to the true solution, the computed net charges will necessarily converge. This method also allows a straightforward definition for “local” moments. About 36 molecules have been used to compute the conventional Mulliken and Löwdin population analyses with STO3G, 6311G** and Dunning-Hay split valence basis sets. These results have been compared to the estimates provided by the Hirshfeld model. The charges found in the Hirshfeld method are smaller than those from the other methods.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01113058
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  • 2
    Electronic Resource
    Electronic Resource
    How robust is present-day DFT? (1998)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 69 (1998), S. 241-245 
    Details
    ISSN: 0020-7608
    Keywords: B3LYP ; DFT ; electron correlation ; biradical ; reduced density matrix ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Examples are given showing that present-day density functional theory (DFT) functionals give useful results for neutral closed-shell molecules of low atomic number. For high Z, high charge, or systems with large configuration mixing, present functionals are less useful.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 241-245, 1998
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
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