Additive NDDO-based atomic polarizability model

Martin B, Gedeck P, Clark T (2000)


Publication Status: Published

Publication Type: Journal article

Publication year: 2000

Journal

Publisher: Wiley-Blackwell

Book Volume: 77

Pages Range: 473-497

Journal Issue: 1

DOI: 10.1002/(SICI)1097-461X(2000)77:1<473::AID-QUA47>3.0.CO;2-4

Abstract

A method for the calculation of atomic polarizabilities based on the variational method for the calculation of the electronic polarizability in terms of the neglect of differential diatomic overlap (NDDO) approximation is presented. The resulting atomic polarizability tensors are additive. Calculation of an extended test set of 294 molecules gave an root-mean-square (rms) deviation between calculated and experimental mean polarizabilities of 0.68 Angstrom(3) (AM1). Comparison with the empirical atomic hybrid polarizability (AHP) parameters as defined by Miller gave good agreement. (C) 2000 John Wiley & Sons, Inc.

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How to cite

APA:

Martin, B., Gedeck, P., & Clark, T. (2000). Additive NDDO-based atomic polarizability model. International Journal of Quantum Chemistry, 77(1), 473-497. https://dx.doi.org/10.1002/(SICI)1097-461X(2000)77:1<473::AID-QUA47>3.0.CO;2-4

MLA:

Martin, Bodo, Peter Gedeck, and Timothy Clark. "Additive NDDO-based atomic polarizability model." International Journal of Quantum Chemistry 77.1 (2000): 473-497.

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