Ismael A Elayan, Laura Rib, Rodrigo A Mendes, Alex Brown
We present a thorough investigation into the efficacy of 19 density functional theory (DFT) functionals, relative to RI-CC2 results, for computing two-photon absorption (2PA) cross sections (σ2PA ) and key dipole moments (|μ00 |, |μ11 |, |Δμ|, |μ01 |) for a series of coumarin dyes in the gas-phase. The functionals include different categories, including local density approximation (LDA), generalized gradient approximation (GGA), hybrid-GGA (H-GGA), range-separated hybrid-GGA (RSH-GGA), meta -GGA (M-GGA), and hybrid M-GGA (HM-GGA), with 14 of them being subjected to analysis for the first time with respect to predicting σ2PA values...
April 22, 2024: Journal of Chemical Theory and Computation