Polarizabilities of π-Conjugated Chains Revisited: Improved Results from Broken-Symmetry Range-Separated DFT and New CCSD(T) Benchmarks-Reference-Cited by-同舟云学术

Polarizabilities of π-Conjugated Chains Revisited: Improved Results from Broken-Symmetry Range-Separated DFT and New CCSD(T) Benchmarks

Published:2016-07-01 Issue:8 Volume:12 Page:3593-3602
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Oviedo M. Belén¹,Ilawe Niranjan V.¹,Wong Bryan M.¹

Affiliation:

1. Department of Chemical & Environmental Engineering and Materials Science & Engineering Program, University of California-Riverside, Riverside, California 92521,United States

Funder

National Science Foundation

Institute for Complex Adaptive Matter

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.6b00360

Reference54 articles.

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4. Calculations of Nonlinear Optical Properties for the Solid State

5. Density functional theory investigation of the polarizability and second hyperpolarizability of polydiacetylene and polybutatriene chains: Treatment of exact exchange and role of correlation

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