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Bond orders and valences in the SCF theory: a comment |
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| Authors: | I. Mayer |
| Affiliation: | (1) Central Research Institute for Chemistry of the Hungarian Academy of Sciences, P.O. Box 17, H-1525 Budapest, Hungary |
| 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. |
| Keywords: | Bond orders in ab initio theory valences in ab initio theory bond orders in semiempirical theory valences in semiempirical theory free valence index Wiberg index |
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