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American Chemical Society, Journal of Chemical Theory and Computation, 1(8), p. 245-256, 2011

DOI: 10.1021/ct200764g

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Tuned Range-Separated Time-Dependent Density Functional Theory Applied to Optical Rotation

Journal article published in 2011 by Monika Srebro ORCID, Jochen Autschbach ORCID
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

For range-separated hybrid density functionals, the consequences of using system-speci fi c range-separation parameters ( γ ) in calculations of optical rotations (ORs) are investigated. Computed ORs at three wavelengths are reported for methyloxirane, norbornenone, β -pinene, [6]helicene, [7]helicene, and two derivatives of [6]helicene. The γ parameters are adjusted such that Kohn Sham density functional calculations satisfy the condition ε HOMO ( N ) = IP. For β -pinene, the behavior of the energy as a function of fractional total charge is also tested. For the test set of molecules, comparisons of ORs with available coupled-cluster and experimental data indicate that the γ “ tuning ” leads to improved results for β -pinene and the helicenes and does not do too much harm in other cases.