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• W2621130359 endingPage "4971" @default.
• W2621130359 startingPage "4962" @default.
• W2621130359 abstract "G0W0 calculations for predicting vertical ionization potentials (IPs) and electron affinities of molecules and clusters are known to show a significant dependence on the density functional theory (DFT) starting point. A number of nonempirical procedures to find an optimal starting point have been proposed, typically based on tuning the amount of HF exchange in the underlying hybrid functional specifically for the system at hand. For the case of π-conjugated molecular chains, these approaches lead to a significantly different amount of HF exchange for different oligomer sizes. In this study, we analyze if and how strongly this size dependence affects the ability of nonempirical tuning approaches to predict accurate IPs for π-conjugated molecular chains of increasing chain length. To this end, we employ three different nonempirical tuning procedures for the G0W0 starting point to calculate the IP of polyene oligomers up to 22 repeat units and compare the results to highly accurate coupled-cluster calculations. We find that, despite its size dependence, using an IP-tuned hybrid functional as a starting point for G0W0 yields excellent agreement with the reference data for all chain lengths." @default.
• W2621130359 created "2017-06-09" @default.
• W2621130359 creator A5017575069 @default.
• W2621130359 creator A5085932035 @default.
• W2621130359 date "2017-09-15" @default.
• W2621130359 modified "2023-09-23" @default.
• W2621130359 title "Size-Dependence of Nonempirically Tuned DFT Starting Points for <i>G</i>₀<i>W</i>₀ Applied to π-Conjugated Molecular Chains" @default.
• W2621130359 cites W1568441607 @default.
• W2621130359 cites W1615960000 @default.
• W2621130359 cites W1756216110 @default.
• W2621130359 cites W1964124549 @default.
• W2621130359 cites W1969523854 @default.
• W2621130359 cites W1970697506 @default.
• W2621130359 cites W1976774792 @default.
• W2621130359 cites W1979750033 @default.
• W2621130359 cites W1985430119 @default.
• W2621130359 cites W1986783124 @default.
• W2621130359 cites W1989474096 @default.
• W2621130359 cites W1991694251 @default.
• W2621130359 cites W1992643859 @default.
• W2621130359 cites W1992667450 @default.
• W2621130359 cites W1995722308 @default.
• W2621130359 cites W1997036033 @default.
• W2621130359 cites W1998254538 @default.
• W2621130359 cites W1998426296 @default.
• W2621130359 cites W2000467478 @default.
• W2621130359 cites W2001709126 @default.
• W2621130359 cites W2006499645 @default.
• W2621130359 cites W2006741152 @default.
• W2621130359 cites W2008853492 @default.
• W2621130359 cites W2009980680 @default.
• W2621130359 cites W2011327487 @default.
• W2621130359 cites W2013111813 @default.
• W2621130359 cites W2014094922 @default.
• W2621130359 cites W2017629110 @default.
• W2621130359 cites W2020828451 @default.
• W2621130359 cites W2025299424 @default.
• W2621130359 cites W2035253402 @default.
• W2621130359 cites W2042490355 @default.
• W2621130359 cites W2046027452 @default.
• W2621130359 cites W2050678421 @default.
• W2621130359 cites W2052108833 @default.
• W2621130359 cites W2052269441 @default.
• W2621130359 cites W2057443213 @default.
• W2621130359 cites W2062145281 @default.
• W2621130359 cites W2064798852 @default.
• W2621130359 cites W2067718414 @default.
• W2621130359 cites W2072703702 @default.
• W2621130359 cites W2075051346 @default.
• W2621130359 cites W2075199614 @default.
• W2621130359 cites W2082967409 @default.
• W2621130359 cites W2086458318 @default.
• W2621130359 cites W2089837435 @default.
• W2621130359 cites W2090902604 @default.
• W2621130359 cites W2098658310 @default.
• W2621130359 cites W2102858845 @default.
• W2621130359 cites W2122525273 @default.
• W2621130359 cites W2148424525 @default.
• W2621130359 cites W2158785361 @default.
• W2621130359 cites W2165289771 @default.
• W2621130359 cites W2168703680 @default.
• W2621130359 cites W2234552091 @default.
• W2621130359 cites W2245289430 @default.
• W2621130359 cites W2257722334 @default.
• W2621130359 cites W2258170546 @default.
• W2621130359 cites W2264191663 @default.
• W2621130359 cites W2269755655 @default.
• W2621130359 cites W2309696457 @default.
• W2621130359 cites W2317106007 @default.
• W2621130359 cites W2320692536 @default.
• W2621130359 cites W2326143493 @default.
• W2621130359 cites W2327025314 @default.
• W2621130359 cites W2329717581 @default.
• W2621130359 cites W2330925777 @default.
• W2621130359 cites W2333233950 @default.
• W2621130359 cites W2333335030 @default.
• W2621130359 cites W2333815018 @default.
• W2621130359 cites W2334834737 @default.
• W2621130359 cites W2335429788 @default.
• W2621130359 cites W2343450136 @default.
• W2621130359 cites W2373450138 @default.
• W2621130359 cites W2400808756 @default.
• W2621130359 cites W2469512782 @default.
• W2621130359 cites W2516351507 @default.
• W2621130359 cites W2521494112 @default.
• W2621130359 cites W2529777277 @default.
• W2621130359 cites W2583939525 @default.
• W2621130359 cites W2607884604 @default.
• W2621130359 cites W2616368458 @default.
• W2621130359 cites W3098945509 @default.
• W2621130359 cites W3099190235 @default.
• W2621130359 cites W3104543849 @default.
• W2621130359 doi "https://doi.org/10.1021/acs.jctc.7b00557" @default.
• W2621130359 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/28862849" @default.
• W2621130359 hasPublicationYear "2017" @default.
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• W2621130359 citedByCount "17" @default.

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