Abstract
In a recent paper, Beveridge and Miller conclude that for the calculation of isotropic hyperfine interactions in simple planar hydrocarbon radicals, a semi-empirical molecular orbital method has some advantages over a semi-empirical valence bond method. In the present work we examine this conclusion and find that the arguments which support it are questionable. Our own critical comparison of the two methods does not lead to a clear conclusion. In addition, we report a method for calculating the degree of orbital following in a spin-unrestricted Hartree-Fock molecular orbital wave function and give numerical results for CH3 in its out-of-plane bending mode.
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