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

Résultats de recherche: Contribution à un journal/une revue › Article › Revue par des pairs

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 originale	Anglais
Pages (de - à)	2044-2052
Nombre de pages	9
journal	Journal of Chemical Theory and Computation
Volume	8
Numéro de publication	6
Les DOIs	https://doi.org/10.1021/ct300174z
Etat de la publication	Publié - 12 juin 2012

Accès au document

10.1021/ct300174z

Autres fichiers et liens

Link to publication in Scopus

consortium des équipements de calcul intensif
Champagne, B.
1/01/11 → 31/12/22
Projet: Recherche
Développement du Centre ISCF
Champagne, B., VIGNERON, J., Derycke, I., FRIPIAT, J., Lambin, P., Schievekamp, I., Vercauteren, D., Wautelet, F. & Wouters, J.
1/01/95 → 31/12/12
Projet: Recherche

Plateforme Technologique Calcul Intensif
Benoît Champagne (!!Manager)
Plateforme technologique Calcul intensif
Equipement/installations: Plateforme technolgique

Contient cette citation

@article{6a8f3355682140a38ea1e2b2de7adbd2,

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

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",

year = "2012",

month = jun,

day = "12",

doi = "10.1021/ct300174z",

language = "English",

volume = "8",

pages = "2044--2052",

journal = "Journal of Chemical Theory and Computation",

issn = "1549-9618",

publisher = "American Chemical Society",

number = "6",

}

Assessment of DFT exchange-correlation functionals for evaluating the multipolar contributions to the quadratic nonlinear optical responses of small reference molecules. / Castet, F.; Champagne, B.
Dans: Journal of Chemical Theory and Computation, Vol 8, Numéro 6, 12.06.2012, p. 2044-2052.

Résultats de recherche: Contribution à un journal/une revue › Article › Revue par des pairs

TY - JOUR

T1 - Assessment of DFT exchange-correlation functionals for evaluating the multipolar contributions to the quadratic nonlinear optical responses of small reference molecules

AU - Castet, F.

AU - Champagne, B.

PY - 2012/6/12

Y1 - 2012/6/12

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.

UR - http://www.scopus.com/inward/record.url?scp=84862180562&partnerID=8YFLogxK

U2 - 10.1021/ct300174z

DO - 10.1021/ct300174z

M3 - Article

AN - SCOPUS:84862180562

SN - 1549-9618

VL - 8

SP - 2044

EP - 2052

JO - Journal of Chemical Theory and Computation

JF - Journal of Chemical Theory and Computation

IS - 6

ER -

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

Résumé

Accès au document

Autres fichiers et liens

Empreinte digitale

Projets

consortium des équipements de calcul intensif

Développement du Centre ISCF

Équipement

Plateforme Technologique Calcul Intensif

Contient cette citation