Abstract
Alternative definitions of bond order, valency, gross orbital populations and total atomic charge for SCF wavefunctions are compared. It is found that there are sound theoretical and numerical reasons for preferring definitions based on the Löwdin density matrix.
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Baker, J. Classical chemical concepts from ab initio SCF calculations. Theoret. Chim. Acta 68, 221–229 (1985). https://doi.org/10.1007/BF00526773
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DOI: https://doi.org/10.1007/BF00526773