Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 154, Issue 11, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/5.0041265
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Funding
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, as part of the Computational Chemical Sciences Program [DE-SC0018331]
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0002168]
- NSF [TG-DMR090071]
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Research indicates that the polarizabilities calculated with FLOSIC-DFA have an issue of overcorrection, while the LSIC method can eliminate this tendency and produce results that are in excellent agreement with reference coupled-cluster single and double values.
Density functional approximations (DFAs) are known to significantly overestimate the polarizabilities of long chain-like molecules. We study the static electric dipole polarizabilities and the vertical ionization potentials of polyacenes from benzene to pentacene using the Fermi-Lowdin orbital-based self-interaction corrected (FLOSIC) density functional method. The orbital by orbital self-interaction correction corrects for the overestimation tendency of DFAs. The polarizabilities calculated with FLOSIC-DFA are, however, overly corrected. We also tested the recently developed locally scaled self-interaction correction (LSIC) method on polyacenes. The local-scaling method applies full SIC in the one-electron regions and restores the proper behavior of the SIC exchange-correlation functionals in the uniform density limit. The results show that LSIC removes the overcorrection tendency of the FLOSIC-DFA and produces results that are in excellent agreement with reference coupled-cluster single and double values. The vertical ionization potentials with LSIC also show good agreement with available experimental values.
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