Excited-State Polarizabilities: A Combined Density Functional Theory and Information-Theoretic Approach Study

Accurate and efficient determination of excited-state polarizabilities (α) is an open problem both experimentally and computationally. Following our previous work, (Phys. Chem. Chem. Phys. 2023, 25, 2131-2141), in which we employed simple ground-state (S₀) density-related functions from the information-theoretic approach (ITA) to accurately and efficiently evaluate the macromolecular polarizabilities, in this work we aimed to predict the lowest …