Benchmarking the Performance of Exchange-Correlation Functionals for Predicting Two-Photon Absorption Strengths

Journal of Chemical Theory and Computation
Maarten T P BeerepootRobert Zaleśny

Abstract

The present work investigates the performance of exchange-correlation functionals in the prediction of two-photon absorption (2PA) strengths. For this purpose, we considered six common functionals used for studying 2PA processes and tested these on six organoboron chelates. The set consisted of two semilocal (PBE and BLYP), two hybrid (B3LYP and PBE0), and two range-separated (LC-BLYP and CAM-B3LYP) functionals. The RI-CC2 method was chosen as a reference level and was found to give results consistent with the experimental data that are available for three of the molecules considered. Of the six exchange-correlation functionals studied, only the range-separated functionals predict an ordering of the 2PA strengths that is consistent with experimental and RI-CC2 results. Even though the range-separated functionals predict correct relative trends, the absolute values for the 2PA strengths are underestimated by a factor of 2-6 for the molecules considered. An in-depth analysis, on the basis of the derived generalized few-state model expression for the 2PA strength for a coupled-cluster wave function, reveals that the problem with these functionals can be linked to underestimated excited-state dipole moments and, to a lesser extent,...Continue Reading

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Citations

Jul 2, 2019·Physical Chemistry Chemical Physics : PCCP·Andrea BonviciniJacob Kongsted
Jul 3, 2020·The Journal of Chemical Physics·Md Mehboob AlamKenneth Ruud
Mar 24, 2021·The Journal of Physical Chemistry. a·Elizaveta F PetrusevichMd Mehboob Alam
Apr 4, 2021·The Journal of Chemical Physics·Susannah Bourne WorsterFrederick R Manby
May 5, 2021·Journal of Chemical Theory and Computation·Mingxue Fu, Tomasz A Wesolowski
Jul 7, 2020·The Journal of Physical Chemistry Letters·Borys OśmiałowskiDenis Jacquemin
Jul 3, 2019·Journal of Chemical Theory and Computation·Cinthia SuellenDenis Jacquemin
Jun 28, 2019·Journal of Chemical Theory and Computation·Roberto Di RemigioLuca Frediani
Jan 27, 2022·Journal of Chemical Theory and Computation·Marta ChołujRobert Zaleśny
Jan 28, 2022·The Journal of Physical Chemistry. a·Marta ChołujRobert Zaleśny

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