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

doi:10.1021/ct300174z

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

Research output: Contribution to journal › Article › peer-review

Abstract

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.

Original language	English
Pages (from-to)	2044-2052
Number of pages	9
Journal	Journal of Chemical Theory and Computation
Volume	8
Issue number	6
DOIs	https://doi.org/10.1021/ct300174z
Publication status	Published - 12 Jun 2012

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10.1021/ct300174z

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abstract = "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.",

author = "F. Castet and B. Champagne",

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N2 - 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.

AB - 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.

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

Abstract

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

Abstract

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consortium des équipements de calcul intensif

Development of the ISCF Center

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High Performance Computing Technology Platform

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