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Article Dans Une Revue Chemical Physics Année : 2022

How do the available density functionals perform on the calculation of eigenvalues of frontier to deeper orbitals? A metric space evaluation of experimental and quantum chemical findings

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The present endeavor has been inspired by the vital role of orbital energies, and not only the ones relating to electron affinities (EAs) or ionization potentials (IPs), in elucidating the electronic nature of chemical species and molecules via advanced spectroscopic studies. These often aided by Density Functional Theory (DFT) calculations. Thus, we offer a rigorous classification of a plethora of 45 functionals that have been implemented in calculations of 26 diverse reference chemical moieties. The DFT methods that incorporate a large amount of HF exchange seem to recover a substantial part of HFs deficiency. The leading DFs are the long range corrected LC-ωHPBE or the ones containing empirical dispersion only: ωB97, ωB97XD. Following the meta-GGA with a sufficient amount of HF exchange such as M05-2X, M06-2X, M08-HX, and the long range corrected M11, and the BMK as well.
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hal-03722867 , version 1 (21-11-2022)

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Demetrios Xenides, Panaghiotis Karamanis. How do the available density functionals perform on the calculation of eigenvalues of frontier to deeper orbitals? A metric space evaluation of experimental and quantum chemical findings. Chemical Physics, 2022, 561, pp.111600. ⟨10.1016/j.chemphys.2022.111600⟩. ⟨hal-03722867⟩
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