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Issue 5, 2019
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Decomposition of molecular properties

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We review recent work on property decomposition techniques using quantum chemical methods and discuss some topical applications in terms of quantum mechanics-molecular mechanics calculations and the constructing of properties of large molecules and clusters. Starting out from the so-called LoProp decomposition scheme [Gagliardi et al., J. Chem. Phys., 2004, 121, 4994] for extracting atomic and inter-atomic contributions to molecular properties we show how this method can be generalized to localized frequency-dependent polarizabilities, to localized hyperpolarizabilities and to localized dispersion coefficients. Some applications of the generalized decomposition technique are reviewed – calculations of frequency-dependent polarizabilities, Rayleigh scattering of large clusters, and calculations of hyperpolarizabilities of proteins.

Graphical abstract: Decomposition of molecular properties

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Publication details

The article was received on 10 Jul 2018, accepted on 02 Jan 2019 and first published on 07 Jan 2019

Article type: Perspective
DOI: 10.1039/C8CP04340J
Phys. Chem. Chem. Phys., 2019,21, 2251-2270
  • Open access: Creative Commons BY license
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    Decomposition of molecular properties

    H. Ågren, I. Harczuk and O. Vahtras, Phys. Chem. Chem. Phys., 2019, 21, 2251
    DOI: 10.1039/C8CP04340J

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