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    Link atom bond length effect in ONIOM excited state calculations

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    Caricato_2010.pdf (4.655Mb)
    Issue Date
    2010-08-05
    Author
    Caricato, Marco
    Publisher
    AIP Publishing
    Type
    Article
    Article Version
    Scholarly/refereed, publisher version
    Rights
    The following article appeared in Journal of Chemical Physics and may be found at http://scitation.aip.org/content/aip/journal/jcp/133/5/10.1063/1.3474570
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    Abstract
    We investigate how the choice of the link atom bond length affects an electronic transition energy calculation with the so-called our own N-layer integrated molecular orbital molecular mechanics (ONIOM) hybrid method. This follows our previous paper [M. Caricato et al., J. Chem. Phys.131, 134105 (2009)], where we showed that ONIOM is able to accurately approximate electronic transition energies computed at a high level of theory such as the equation of motion coupled cluster singles and doubles (EOM-CCSD) method. In this study we show that the same guidelines used in ONIOM ground state calculations can also be followed in excited state calculations, and that the link atom bond length has little effect on the ONIOM energy when a sensible model system is chosen. We also suggest further guidelines for excited state calculations which can help in checking the effectiveness of the definition of the model system and controlling the noise in the calculation.
    URI
    http://hdl.handle.net/1808/21542
    DOI
    https://doi.org/10.1063/1.3474570
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    • Chemistry Scholarly Works [616]
    Citation
    Caricato, M., Vreven, T., Trucks, G. W., & Frisch, M. J. (2010). Link atom bond length effect in ONIOM excited state calculations. The Journal of chemical physics, 133(5), 054104.

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    Contact KU ScholarWorks
    785-864-8983
    KU Libraries
    1425 Jayhawk Blvd
    Lawrence, KS 66045
    785-864-8983

    KU Libraries
    1425 Jayhawk Blvd
    Lawrence, KS 66045
    Image Credits
     

     

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