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- W2183697404 abstract "The valence bond theory, in an ab initio approximation, has been used to calculate the A-electron energy of the three lowest states of the trans-butadiene molecule. Using the methods of non-orthogonal orbitals valence bond calculations, bi-orthogonal valence bond basis and the opti- mized atomic orbital approximation, in each case a comparison of the rate of convergence of the energy to the full configuration interaction limit has been made. It is concluded that, when undertaking an orbital optimization, only the covalent structures can reproduce the results of the full configuration interaction limit." @default.
- W2183697404 created "2016-06-24" @default.
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- W2183697404 date "1991-01-01" @default.
- W2183697404 modified "2023-09-27" @default.
- W2183697404 title "Convergence of valence bond theory in trans-butadiene molecule" @default.
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