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Green, S., 1972: Electric dipole moment of diatomic molecules by configuration interaction. IV. basis set dependence in CO a3Φ. J. Chem. Phys., 57, 2830-2835, doi:10.1063/1.1678672.
The effect of basis set quality on configuration interaction wavefunctions is considered theoretically. In particular, one-electron operator properties and basis sets not too far from the Hartree-Fock limit are considered. It is then shown that a CI function will contain essentially the same error due to basis set as the SCF function upon which it is based. This result is used to account for the error in a previously reported dipole moment calculation on CO a3Φ; starting from an SCF function with an energy 0.009 a.u. and a dipole 0.16 D above the Hartree-Fock limit, a CI dipole of 1.55 D was obtained. Using a larger basis set, an improved SCF function is presented which has an energy only 0.001 a.u. and a dipole 0.04 D above the HF limit. A CI function based on this SCF gives a dipole moment of 1.43 D, which may be compared with the experimental value of 1.37 D.
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