Performance of DFT functionals for calculating the second-order nonlinear optical properties of dipolar merocyanines.

L, Lescos; SP, Sitkiewicz; P, Beaujean; M, Blanchard-Desce; B, Champagne; E, Matito; F, Castet

doi:10.1039/d0cp02992k

Public

Performance of DFT functionals for calculating the second-order nonlinear optical properties of dipolar merocyanines.

Shared by NobleBlocks on Jul 17, 2020 • 12:00 AM UTC

Authors:

Lescos L

Sitkiewicz SP

Beaujean P

Abstract

The second-order nonlinear optical responses of a series of recently designed dipolar merocyanines are investigated using the 2006 Minnesota family of hybrid exchange-correlation functionals (XCFs), as well as the LC-BLYP, ωB97XD and CAM-B3LYP long-range (LR) corrected XCFs. The performance of these...

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