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    On the difference between the transition properties calculated with linear response- and equation of motion-CCSD approaches

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    Caricato_2009.pdf (1.251Mb)
    Issue Date
    2009-11-02
    Author
    Caricato, Marco
    Trucks, Gary W.
    Frisch, Michael J.
    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/131/17/10.1063/1.3255990
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    Abstract
    In this work, we quantitatively investigate the difference between the linear response (LR) and the equation of motion (EOM) coupled cluster (CC) approaches in the calculation of transition properties, namely, dipole and oscillator strengths, for the most widely used truncated CC wave function, which includes single and double excitation operators. We compare systems of increasing size, where the size-extensivity may be important. Our results suggest that, for small molecules, the difference is small even with large basis sets. The difference increases with the size of the system, but it is numerically small until hundreds of electron pairs are correlated. Although these calculations may be possible in a few years, at present the EOM approach is more advantageous, albeit more approximate, because it is computationally less demanding.
    URI
    http://hdl.handle.net/1808/21545
    DOI
    https://doi.org/10.1063/1.331422
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    • Chemistry Scholarly Works [553]
    Citation
    Caricato, M., Trucks, G. W., & Frisch, M. J. (2009). On the difference between the transition properties calculated with linear response-and equation of motion-CCSD approaches. The Journal of chemical physics, 131(17), 174104.

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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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