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    A variational formulation of the polarizable continuum model

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    CaricatoM_2010.pdf (489.8Kb)
    Issue Date
    2010-07-07
    Author
    Lipparini, Filippo
    Scalmani, Giovanni
    Mennucci, Benedetta
    Cancès, Eric
    Caricato, Marco
    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/133/5/10.1063/1.3474570
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    Abstract
    Continuum solvation models are widely used to accurately estimate solvent effects on energy, structural and spectroscopic properties of complex molecular systems. The polarizable continuum model (PCM) is one of the most versatile among the continuum models because of the variety of properties that can be computed and the diversity of methods that can be used to describe the solute from molecular mechanics (MM) to sophisticated quantum mechanical (QM) post-self-consistent field methods or even hybrid QM/MM methods. In this contribution, we present a new formulation of PCM in terms of a free energy functional whose variational parameters include the continuum polarization (represented by the apparent surface charges), the solute’s atomic coordinates and—possibly—its electronic density. The problem of finding the optimized geometry of the (polarized) solute, with the corresponding self-consistent reaction field, is recast as the minimization of this free energy functional, simultaneously with respect to all its variables. The numerous potential applications of this variational formulation of PCM are discussed, including simultaneous optimization of solute’s geometry and polarization charges and extended Lagrangian dynamics. In particular, we describe in details the simultaneous optimization procedure and we include several numerical examples.
    URI
    http://hdl.handle.net/1808/21543
    DOI
    https://doi.org/10.1063/1.3454683
    Collections
    • Chemistry Scholarly Works [626]
    Citation
    Lipparini, F., Scalmani, G., Mennucci, B., Cancès, E., Caricato, M., & Frisch, M. J. (2010). A variational formulation of the polarizable continuum model. The Journal of chemical physics, 133(1), 014106.

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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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