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Volume 19, 1984
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General introduction. Computational quantum chemistry – 1984

Abstract

Over the course of the last three decades theoretical chemists have devised a quantitative model of the chemical bond which, in spite of its increasing applicability, is still often disregarded by experimentalists. Application of this model differs from the pre-quantum tradition of interpolating between established experimental facts using human reasoning alone in that it relies on digital computers to extract the implications of the model for a particular molecule. While the improved accuracy associated with this model has resulted in increasingly complicated, highly correlated wavefunctions, a qualitative understanding of the model's predictions can usually be obtained from a consideration of the simpler zeroth-order wavefunction.

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Article type: Paper
DOI: 10.1039/FS9841900007
Citation: Faraday Symp. Chem. Soc., 1984,19, 7-15
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    General introduction. Computational quantum chemistry – 1984

    E. R. Davidson, Faraday Symp. Chem. Soc., 1984, 19, 7
    DOI: 10.1039/FS9841900007

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