Skip to Main content Skip to Navigation
New interface
Journal articles

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

Abstract : 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.
Document type :
Journal articles
Complete list of metadata

https://hal-cnrs.archives-ouvertes.fr/hal-03722867
Contributor : Panaghiotis Karamanis Connect in order to contact the contributor
Submitted on : Monday, November 21, 2022 - 3:54:06 PM
Last modification on : Tuesday, November 22, 2022 - 4:00:42 AM

Licence


Distributed under a Creative Commons Attribution 4.0 International License

Identifiers

Collections

Citation

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⟩

Share

Metrics

Record views

0

Files downloads

0