Issue 21, 2012

Localized optimized orbitals, coupled cluster theory, and chiroptical response properties

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

Article information

Article type
Paper
Submitted
29 Nov 2011
Accepted
20 Apr 2012
First published
20 Apr 2012

Phys. Chem. Chem. Phys., 2012,14, 7830-7836

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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