Assessment of DFT exchange-correlation functionals for evaluating the multipolar contributions to the quadratic nonlinear optical responses of small reference molecules

F. Castet, B. Champagne

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    Résumé

    The hyper-Rayleigh scattering responses as well as the multipolar contributions to the first hyperpolarizabilities are calculated by means of density functional theory for a series of reference molecules (acetonitrile, dichloromethane, trichloroacetonitrile, chloroform, carbon tetrachloride), covering the whole range of dipolar/octupolar character. The performance of various exchange-correlation functionals is addressed by comparison to CCSD(T) calculations. The best functionals turn out to be LC-BLYP, M05-2X, and M06-2X.
    langue originaleAnglais
    Pages (de - à)2044-2052
    Nombre de pages9
    journalJournal of Chemical Theory and Computation
    Volume8
    Numéro de publication6
    Les DOIs
    Etat de la publicationPublié - 12 juin 2012

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