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Investigating the Linear Response Function under...
Journal article

Investigating the Linear Response Function under Approximations Following the Coupled-Perturbed Approach for Atoms and Molecules

Abstract

The linear response kernel also referred to as linear response function (LRF) in the framework of conceptual density functional theory has gained tremendous success in time-dependent density functional theory. Comparatively less attention has been devoted to the LRF from a chemical reactivity perspective in its time- or frequency-independent context, although it has recently been used to qualitatively describe electron delocalization, …

Authors

Wang B; Geerlings P; Van Alsenoy C; Heider-Zadeh F; Ayers PW; De Proft F

Journal

Journal of Chemical Theory and Computation, Vol. 19, No. 11, pp. 3223–3236

Publisher

American Chemical Society (ACS)

Publication Date

June 13, 2023

DOI

10.1021/acs.jctc.3c00323

ISSN

1549-9618