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This Chapter reviews a recent advance in the quantitative estimation of quantum molecular similarity. In this new approach, molecular similarity and dissimilarity indices are obtained from numerical comparisons of momentum-space electron densities. Many of the problems associated with more conventional position-space procedures are avoided and particular emphasis is placed on the variation of the...
Clear theoretical evidence is presented to show that the π-electron systems of benzenoid aromatic molecules are described well in terms of localized, non-orthogonal, singly-occupied orbitals. The characteristic properties of molecules such as benzene or naphthalene arise from a profoundly quantum mechanical phenomenon, namely the mode of coupling of the electron spins, rather than from any supposed...
We concentrate in the present account on certain recent developments linked to extensions of spin-coupled theory. In particular, we describe the so-called SCVB* strategy, which employs optimised virtual orbitals to reduce still further the number of nonorthogonal configurations required in accurate calculations of ground and excited state potential energy surfaces. We also outline the CASVB approach,...
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