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Performance of numerical basis set DFT for aluminum clusters

Henry, D.J.ORCID: 0000-0002-9629-4423, Varano, A. and Yarovsky, I. (2008) Performance of numerical basis set DFT for aluminum clusters. The Journal of Physical Chemistry A, 112 (40). pp. 9835-9844.

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We have investigated and compared the ability of numerical and Gaussian-type basis sets combined with density functional theory (DFT) to accurately describe the geometries, binding energies, and electronic properties of aluminum clusters, Al12XHn (X = Al, Si; n = 0, 1, 2). DFT results are compared against high-level benchmark calculations and experimental data where available. Properties compared include geometries, binding energies, ionization potentials, electron affinities, and HOMO-LUMO gaps. Generally, the PBE functional with the double numerical basis set with polarization (DNP) performs very well against experiment and the analytical basis sets for considerably less computational expense.

Item Type: Journal Article
Publisher: American Chemical Society
Copyright: © 2008 American Chemical Society
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