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The local electron affinity for non-minimal basis sets

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Abstract

A technique known as intensity filtering is introduced to select valence-like virtual orbitals for calculating the local electron affinity, EAL. Intensity filtering allows EAL to be calculated using semiempirical molecular orbital techniques that include polarisation functions. Without intensity filtering, such techniques yield spurious EAL values that are dominated by the polarisation functions. As intensity filtering should also be applicable for ab initio or density functional theory calculations with large basis sets, it also makes EAL available for these techniques.

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Acknowledgements

I am grateful for constructive criticism and many stimulating discussions with Jane Murray, Peter Politzer and Felipe Bulat. This work was supported by the Deutsche Forschungsgemeinschaft as part of SFB583 "Redox-Active Metal Complexes: Control of Reactivity via Molecular Architecture".

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  1. Centre for Molecular Design, University of Portsmouth, Mercantile House, Portsmouth, PO1 2EG, UK

    Timothy Clark

  2. Computer-Chemie-Centrum and Interdisciplinary Center for Molecular Materials, Friedrich-Alexander-Universität Erlangen-Nürnberg, Nägelsbachstraße 25, 91052, Erlangen, Germany

    Timothy Clark

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Correspondence to Timothy Clark.

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Clark, T. The local electron affinity for non-minimal basis sets. J Mol Model 16, 1231–1238 (2010). https://doi.org/10.1007/s00894-009-0607-x

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