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- W2018240129 abstract "Results of ab initio calculations of correlation energies are used to estimate the correlation contribution to true repulsion integrals γpq. The one-center true γpp and the distance dependence of the true γpq are shown to be in semi-quantitative agreement with the empirical resonance integrals used in pi-electron theories. The relationship between the true γpp and the difference between true molecular ionization potentials and electron affinities is also discussed." @default.
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- W2018240129 title "Theoretical Foundations Of Purely Semi-Empirical Quantum Chemistry. III. Repulsion Integrals" @default.
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- W2018240129 doi "https://doi.org/10.1016/0009-2614(74)85450-3" @default.
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