Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules II: Non-Empirically Tuned Long-Range Corrected Hybrid Functionals

Lukas Gallandi, Noa Marom, Patrick Rinke, Thomas Körzdörfer*

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

55 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)605-614
Number of pages10
JournalJournal of Chemical Theory and Computation
Volume12
Issue number2
DOIs
Publication statusPublished - 9 Feb 2016
MoE publication typeA1 Journal article-refereed

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