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Issue 21, 2012
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Localized optimized orbitals, coupled cluster theory, and chiroptical response properties

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Abstract

The impact of orbital localization on the efficiency and accuracy of the optimized-orbital coupled cluster model is examined for the prediction of chiroptical properties, in particular optical rotation. The specific rotations of several test cases—(P)-[4]triangulane, (S)-1-phenylethanol, and chiral conformers of 1-fluoropentane, heptane, and nonane—were computed using an approach in which localization is enforced throughout the orbital optimization and subsequent linear response computation. This method provides a robust local-correlation scheme for future production-level implementation. Although the cross-over point between the canonical and localized coupled cluster approach lies at larger molecules than for ground-state energies, the scheme presented should still provide reduced scaling sufficient to investigate much larger molecules than are presently accessible.

Graphical abstract: Localized optimized orbitals, coupled cluster theory, and chiroptical response properties

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Publication details

The article was received on 29 Nov 2011, accepted on 20 Apr 2012 and first published on 20 Apr 2012


Article type: Paper
DOI: 10.1039/C2CP23797K
Citation: Phys. Chem. Chem. Phys., 2012,14, 7830-7836
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    Localized optimized orbitals, coupled cluster theory, and chiroptical response properties

    H. R. McAlexander, T. J. Mach and T. D. Crawford, Phys. Chem. Chem. Phys., 2012, 14, 7830
    DOI: 10.1039/C2CP23797K

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