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231225s2018 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.25519
|2 doi
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|a pubmed24n0966.xml
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|a eng
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|a Xu, Lihua
|e verfasserin
|4 aut
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|a Linear polarizabilities and second hyperpolarizabilities of streptocyanines
|b Results from broken-Symmetry DFT and new CCSD(T) benchmarks
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|c 2018
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|a ƒa Online-Ressource
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|a Date Revised 20.11.2019
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2018 Wiley Periodicals, Inc.
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|a We present a detailed analysis of the linear polarizability (α) and second hyperpolarizability (γ) in a series of streptocyanines, as predicted with various range-separated functionals and CCSD(T)-based methods. Contrary to previous work on these systems, we find that the lowest-energy electronic states for the larger streptocyanine oligomers are not closed-shell singlets, and improved accuracy can be obtained with certain DFT methods by allowing the system to relax to a lower-energy broken-symmetry solution. Our extensive analyses are complemented by new large-scale CCSD(T) and explicitly correlated CCSD(T)-F12 calculations that comprise the most complete and accurate benchmarks of α and γ for the streptocyanine systems to date. Taken together, our CCSD(T) and broken-symmetry DFT calculations (1) show that the MP2 benchmarks used in previous studies still exhibit significant errors (~ 25% for α and ~100% for γ) and, therefore, the MP2 calculations should not be used as reliable benchmarks for polarizabilities or hyperpolarizabilities, and (2) emphasize the importance of testing for a lower-energy open-shell configuration when calculating nonlinear optical properties for these systems. © 2018 Wiley Periodicals, Inc
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|a Journal Article
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|a CCSD(T)
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|a DFT
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|a broken-symmetry
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|a hyperpolarizability
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|a polarizability
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|a Kumar, Anshuman
|e verfasserin
|4 aut
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|a Wong, Bryan M
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 39(2018), 28 vom: 30. Okt., Seite 2350-2359
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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|g volume:39
|g year:2018
|g number:28
|g day:30
|g month:10
|g pages:2350-2359
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|u http://dx.doi.org/10.1002/jcc.25519
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