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Extended and minimal basis set ab-initio valence-bond (VB) calculations have been performed for the following molecules: LiH, CH, 1CH2, 3CH2, CH3, NH3 and H2O. The influence of the choice of the basis sets and of the structures included on the values of a few observables, including energy, geometry, hyperfine coupling constants and dipole moment, has been studied.
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Raimondi et al. (1975) studied this question.
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