Decomposition of molecular properties. Issue 5 (21st January 2019)

• Record Type: Journal Article
• Authors: Ågren, Hans; Harczuk, Ignat; Vahtras, Olav
• Is Part Of: Physical chemistry chemical physics. Volume 21:Issue 5(2019)
• Page Start: 2251
• Page End: 2270
• Publication Date: 2019-01-21
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c8cp04340j
• Languages: English
• ISSNs: 1463-9076

Abstract

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. 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.