960化工网
Decomposition of molecular properties
Ignat Harczuk,Olav Vahtras
Physical Chemistry Chemical Physics Pub Date : 01/07/2019 00:00:00 , 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.

Graphical abstract: Decomposition of molecular properties
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