A Unified Strategy for the Chemically Intuitive Interpretation of Molecular Optical Response Properties

Journal of Chemical Theory and Computation
Marc de Wergifosse, Stefan Grimme

Abstract

Interpreting response properties such as the polarizability, optical rotation (OR), or hyperpolarizabilities is a complex task for which a uniform strategy would be desirable. We propose a response analysis procedure called the RespA approach with two interrelated schemes to describe molecular optical response properties in terms of natural response orbitals (NROs) and chemical fragment response for convenient elucidation of structure-(optical)property relationships. These quantities can be easily extracted from the frequency-dependent perturbed one-electron transition/current density matrix obtained from any quantum mechanical response function calculation. NROs provide the most compact representation of the virtual excitations occurring in the (hyper)scattering process. It is decomposed in hole and electron NRO pairs providing a simple exciton picture. For a chemist, it is natural to interpret a property by decomposing it into functional groups or fragment contributions. In this spirit, the response is partitioned into on-site and between-site fragment responses, allowing a property mapping into real space. The new RespA procedure was implemented and tested at the simplified time-dependent density functional theory (sTD-DFT) ...Continue Reading

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Sep 3, 2020·The Journal of Chemical Physics·Marc de WergifosseStefan Grimme

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Citations

May 1, 2021·The Journal of Physical Chemistry. a·Marc de Wergifosse, Stefan Grimme
Oct 1, 2021·The Journal of Physical Chemistry Letters·Pierre BeaujeanMarc de Wergifosse
Nov 19, 2021·Journal of Chemical Theory and Computation·Rulin FengJochen Autschbach

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