The development of projection-based ("exact") subsystem TDDFT (sTDDFT) has enabled detailed analyses of the error sources in approximate sTDDFT versions. In previous work, we have used this framework to study, e.g., the influence of inter-subsystem charge-transfer excitations or subsystem-environment response couplings on spectroscopic properties. In particular, we could show that environment response couplings are essential for accurate predictions of chiroptical properties such as optical rotatory dispersion.<br/><br/>Here, we extend this analysis to (i) the role of the size of the solvation shell and (ii) conformational averaging effects in fully coupled sTDDFT computations of response properties such as optical rotatory dispersion. In addition, we reconsider the role of short-range interactions in approximate sTDDFT calculations on coupled chromophores, based on comparisons with projection-based sTDDFT.

Approximate versus exact embedding for response properties

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