Browsing by Author "Choluj, Marta"
Now showing items 1-1 of 1
-
Choosing Bad versus Worse: Predictions of Two-Photon-Absorption Strengths Based on Popular Density Functional Approximations
Choluj, Marta; Alam, Mehboob; Beerepoot, Maarten T. P.; Sitkiewicz, Sebastian P.; Matito Gras, Eduard; Ruud, Kenneth; Zaleśny, Robert (American Chemical Society, 2022-02-08)We present a benchmark study of density functional approximation (DFA) performances in predicting the two-photon-absorption strengths in pi-conjugated molecules containing electron-donating/-accepting moieties. A set of ...