Decomposition of molecular properties

Phys Chem Chem Phys. 2019 Jan 30;21(5):2251-2270. doi: 10.1039/c8cp04340j.

Abstract

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.

Publication types

  • Review

MeSH terms

  • Collagen / chemistry
  • Models, Chemical*
  • Models, Molecular*
  • Nanoparticles / chemistry
  • Physical Phenomena*
  • Quantum Theory*

Substances

  • Collagen