| Localized optimized orbitals, coupled cluster theory, and chiroptical response properties. | |
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MedLine Citation:
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PMID: 22544083 Owner: NLM Status: Publisher |
Abstract/OtherAbstract:
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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. |
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Authors:
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Harley R McAlexander; Taylor J Mach; T Daniel Crawford |
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Publication Detail:
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Type: JOURNAL ARTICLE Date: 2012-4-30 |
Journal Detail:
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Title: Physical chemistry chemical physics : PCCP Volume: - ISSN: 1463-9084 ISO Abbreviation: - Publication Date: 2012 Apr |
Date Detail:
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Created Date: 2012-4-30 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 100888160 Medline TA: Phys Chem Chem Phys Country: - |
Other Details:
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Languages: ENG Pagination: - Citation Subset: - |
Affiliation:
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Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, U.S.A. crawdad@vt.edu. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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