The first- and second-order density matrices for Watson's 37-configuration beryllium wavefunction have been studied. Particular attention has been given to the form of the second-order density matrix and the way it changes in passing from a Hartree—Fock to a separated electron pair to a configuration-interaction wavefunction. The effect of intershell correlation in beryllium is interpreted as causing a forced delocalization of the natural geminals, and a splitting of the singlet—triplet degeneracy which would otherwise be present in the geminal occupation numbers.
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Smith et al. (1965) studied this question.
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