Assessment of DFT Exchange–Correlation Functionals for Evaluating the Multipolar Contributions to the Quadratic Nonlinear Optical Responses of Small Reference Molecules-Reference-Cited by-同舟云学术

Assessment of DFT Exchange–Correlation Functionals for Evaluating the Multipolar Contributions to the Quadratic Nonlinear Optical Responses of Small Reference Molecules

Published:2012-05-25 Issue:6 Volume:8 Page:2044-2052
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Castet Frédéric¹,Champagne Benoît²

Affiliation:

1. Institut des Sciences Moléculaires (ISM), Université de Bordeaux, UMR 5255 CNRS, Cours de la Libération, 351, F-33405 Talence, France

2. Laboratoire de Chimie Théorique, UCPTS, Facultés Universitaires Notre-Dame de la Paix (FUNDP), rue de Bruxelles 61, B-5000 Namur, Belgium

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct300174z

Reference98 articles.

1. Molecular hyperpolarizabilities

2. High-order correlation effects on dynamic hyperpolarizabilities and their geometric derivatives: A comparison with density functional results

3. Calculation of frequency-dependent hyperpolarizabilities using general coupled-cluster models

4. On the bond-length dependence of the static electric polarizability and hyperpolarizability of F2

5. How large is the static electric (hyper)polarizability anisotropy in HXeI?

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