Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules II: Non-Empirically Tuned Long-Range Corrected Hybrid Functionals
- The performance of non-empirically tuned long-range corrected hybrid functionals for the prediction of vertical ionization potentials (IPs) and electron affinities (EAs) is assessed for a set of 24 organic acceptor molecules. Basis set extrapolated coupled cluster singles, doubles, and perturbative triples [CCSD(T)] calculations serve as a reference for this study. Compared to standard exchange-correlation functionals, tuned long-range corrected hybrid functionals produce highly reliable results for vertical IPs and EAs, yielding mean absolute errors on par with computationally more demanding GW calculations. In particular, it is demonstrated that long-range corrected hybrid functionals serve as ideal starting points for non-self-consistent GW calculations.
| Verfasserangaben: | Lukas Gallandi, Noa Marom, Patrick Rinke, Thomas Körzdörfer |
|---|---|
| DOI: | https://doi.org/10.1021/acs.jctc.5b00873 |
| ISSN: | 1549-9618 |
| ISSN: | 1549-9626 |
| Pubmed ID: | https://pubmed.ncbi.nlm.nih.gov/26731340 |
| Titel des übergeordneten Werks (Englisch): | Journal of chemical theory and computation |
| Verlag: | American Chemical Society |
| Verlagsort: | Washington |
| Publikationstyp: | Wissenschaftlicher Artikel |
| Sprache: | Englisch |
| Jahr der Erstveröffentlichung: | 2016 |
| Erscheinungsjahr: | 2016 |
| Datum der Freischaltung: | 22.03.2020 |
| Band: | 12 |
| Seitenanzahl: | 10 |
| Erste Seite: | 605 |
| Letzte Seite: | 614 |
| Fördernde Institution: | Deutsche Forschungsgemeinschaft [KO-4876/1-1]; Louisiana Alliance for Simulation-Guided Materials Applications (LA-SiGMA) - National Science Foundation (NSF) [EPS-1003897]; Academy of Finland through Centres of Excellence Program [251748, 284621]; Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231] |
| Organisationseinheiten: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie |
| Peer Review: | Referiert |
