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    Article

    Détermination de bases de Gaussiennes optimales pour les molécules

    An atomic (6s 3p) basis has been determined for carbon, yielding, for the atom, the same energy as Whitman-Hornback's (6s 3p) basis, but leading to a much better energy for the methane molecule, and making contra...

    D. -J. David in Theoretica chimica acta (1971)

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    Article

    Determination de bases de gaussiennes optimales pour les molecules

    Bases composed of one fixed linear combination ofn = 2 and 3 Gaussian functions have been investigated for the hydrogen molecule. It is shown that the scaling factor applied to Huzinaga's free atom exponents,whic...

    D. -J. David in Theoretica chimica acta (1970)

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    Article

    Determination de bases de gaussiennes optimales pour les molécules

    Bases of n=1, 2, 3, 4, 5 Gaussian functions, whose exponents minimize the SCF total energy, have been determined for the hydrogen molecule. It is shown that a convenient process is found by applying a scaling fac...

    D. -J. David, B. Mely in Theoretica chimica acta (1970)

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    Article

    Calculs non empiriques sur une réaction SN2 typique

    The electronic structure of the initial and transition states of the substitution reaction F−+CH3F →FCH3+F− have been calculated by the SCF molecular orbital method in the Gaussian approximation. It is found that...

    G. Berthier, D. -J. David, A. Veillard in Theoretica chimica acta (1969)