Calculation of linear and nonlinear optical properties of azobenzene derivatives with Kohn–Sham and coupled-cluster methods-Reference-Cited by-同舟云学术

Calculation of linear and nonlinear optical properties of azobenzene derivatives with Kohn–Sham and coupled-cluster methods

Published:2018 Issue:10 Volume:20 Page:7303-7316
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Pal Arun K.¹²³⁴⁵^ORCID,Duignan Thomas J.¹²³⁴⁵,Autschbach Jochen¹²³⁴⁵^ORCID

Affiliation:

1. Department of Chemistry

2. University at Buffalo

3. State University of New York

4. Buffalo

5. USA

Abstract

A non-empirically tuned generalized Kohn–Sham functional allows the prediction of accurate low-energy excitation energies and linear polarizabilities. Second hyperpolarizabilities are not improved when compared to coupled-cluster benchmark data.

Funder

Division of Chemistry

Science and Engineering Research Board

Indo-US Science and Technology Forum

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2018/CP/C7CP08655E

Reference112 articles.

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4. Second-Order NLO Switches from Molecules to Polymer Films Based on Photochromic Cyclometalated Platinum(II) Complexes

5. Design and construction of molecular assemblies with large second-order optical nonlinearities. Quantum chemical aspects

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