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Wolfhard H. G. Koch On the “Wolfsberg–Helmholz Conjecture” of “Extended-Hückel Theory” International Journal of Quantum Chemistry 113

Article first published online: 22 NOV 2012 | DOI: 10.1002/qua.24362

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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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