Abstract
The calculation of bond order and valence indices for ab initio and semi-empirical wave functions is discussed by emphasizing their relations to the exchange part of the second order density matrix. Comments are also given on a recent work of Gopinathan and Jug, as well as propositions made to avoid ambiguity in the nomenclature.
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Mayer, I.: to be published
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Mayer, I. Bond orders and valences in the SCF theory: a comment. Theoret. Chim. Acta 67, 315–322 (1985). https://doi.org/10.1007/BF00529303
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DOI: https://doi.org/10.1007/BF00529303