Decomposition of molecular properties

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 de...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2019-01, Vol.21 (5), p.2251-227
Main Authors: Ågren, Hans, Harczuk, Ignat, Vahtras, Olav
Format: Article
Language:English
Subjects:
Clusters
Collagen - chemistry
Decomposition
Mathematical analysis
Models, Chemical
Models, Molecular
Molecular properties
Nanoparticles - chemistry
Organic chemistry
Physical Phenomena
Proteins
Quantum chemistry
Quantum mechanics
Quantum Theory
Rayleigh scattering
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Summary: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. 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.
ISSN:1463-9076
1463-9084
1463-9084
DOI:10.1039/c8cp04340j