Double hybrids and time‐dependent density functional theory: An implementation and benchmark on charge transfer excited states

DOI: 10.1002/jcc.26170

Journal of Computational Chemistry

In this paper we present the implementation and benchmarking of a Time Dependent Density Functional Theory approach in conjunction with Double Hybrid (DH) functionals. We focused on the analysis of their performance for through space charge‐transfer (CT) excitations which are well known to be very problematic for commonly used functionals, such as global hybrids.Two different families of functionals were compared, each of them containing pure, hybrid and double‐hybrid functionals.The results obtained show that, beside the robustness of the implementation, these functionals provide results with an accuracy comparable to that of adjusted range‐separated functionals, with the relevant difference that for DHs no parameter is tuned on specific compounds thus making them more appealing for a general use. Furthermore, the algorithm described and implemented is characterized by the same computational cost scaling as that of the ground state algorithm employed for MP2 and double hybrids.

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