Abstract

Ab initio and semiempirical definitions of atomic valence, anisotropy, and degree of bonding between pairs of atoms have previously been applied to LCAO-MO RHF, UHF or GVB wavefunctions. It is shown that the same definitions can be applied to a CI wavefunction. Numerical examples are given as well as a comparison of the result of “opening shells” by means of CI or GVB.

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