D. L. Cooper, R. Ponec, T. Thorsteinsson and G. Raos.
Int. J. Quant. Chem. 57, 501-518 (1996).

Abstract

A recently proposed pair population scheme is investigated for ab initio SCF and spin-coupled wave functions. All the required expressions are rederived, in very compact form, and efficient computational schemes are presented for their evaluation. As representative examples of different types of bonding, pair populations and related quantities are examined for H₂, LiH, BeH, CH₄, H₂O, and B₂H₆. Various “effective valencies” are also considered.

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