Abstract
A CNDO-level all-valence electron method is presented which yields both good heats of formation and good bond distances for hydrocarbon molecules. The success stems from a careful analysis of the total energy of molecular systems. A new versatile formula is also proposed for the computation of Coulomb integrals.
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DasGupta, A., Huzinaga, S. New developments in CNDO molecular orbital theory. Theoret. Chim. Acta 35, 329–340 (1974). https://doi.org/10.1007/BF00548482
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DOI: https://doi.org/10.1007/BF00548482