Abstract.
Two recent articles [(2000) J Am Chem Soc 122: 2010, (2001) J Am Chem Soc 123: 2007] have explored electron-density-based and external-potential-based chemical reactivity indices. In this article, methods are presented for computing these indices from the output of a Kohn–Sham density functional theory calculation.
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Received: 18 October 2000 / Accepted: 4 April 2001 / Published online: 9 August 2001
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Ayers, P. Strategies for computing chemical reactivity indices. Theor Chem Acc 106, 271–279 (2001). https://doi.org/10.1007/PL00012385
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DOI: https://doi.org/10.1007/PL00012385