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• W2061340462 abstract "A gradient method for general valence bond wave functions is presented. The electronic energy is used as a Lagrange multiplier. The derivatives of the normalization and of the first- and second-order cofactors present in the energy expression have to be evaluated, giving rise to first-, second-, and third-order cofactors. This evaluation is done using an extension of methods described previously. The use of gradients is illustrated with some calculations on organic molecules, viz. ethene, 1, 4-butadiene, and benzene." @default.
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• W2061340462 date "2000-08-08" @default.
• W2061340462 modified "2023-10-10" @default.
• W2061340462 title "Gradients in valence bond theory" @default.
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• W2061340462 doi "https://doi.org/10.1063/1.482021" @default.
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