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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