Wolfhard H. G. Koch On the “Wolfsberg–Helmholz Conjecture” of “Extended-Hückel Theory” International Journal of Quantum Chemistry 113
Numerical evaluation of complicated integrals, based on the introduction of empirically determined parameters, is of common use in quantum chemistry. The implicit multi-center integration technique is applied on Roothaan's ``restricted'' Fock-matrix components over standard atomic orbital bases. The resulting compact forms are very similar to the Wolfsberg–Helmholz conjecture of extended Hückel theory (EHT), which related the various off-diagonal matrix elements of restricted Fock-type to their corresponding diagonal counterparts. Thus, a non-empirical EHT can be created.
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