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.
| Author details: | 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 |
| Title of parent work (English): | Journal of chemical theory and computation |
| Publisher: | American Chemical Society |
| Place of publishing: | Washington |
| Publication type: | Article |
| Language: | English |
| Year of first publication: | 2016 |
| Publication year: | 2016 |
| Release date: | 2020/03/22 |
| Volume: | 12 |
| Number of pages: | 10 |
| First page: | 605 |
| Last Page: | 614 |
| Funding 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] |
| Organizational units: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie |
| Peer review: | Referiert |
