XABOOM: An X-ray Absorption Benchmark of Organic Molecules Based on Carbon, Nitrogen, and Oxygen 1s → π* Transitions

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dc.contributor.authorFransson, Thomasko
dc.contributor.authorBrumboiu, Iulia E.ko
dc.contributor.authorVidal, Marta L.ko
dc.contributor.authorNorman, Patrickko
dc.contributor.authorCoriani, Soniako
dc.contributor.authorDreuw, Andreasko
dc.date.accessioned2021-04-20T05:10:07Z-
dc.date.available2021-04-20T05:10:07Z-
dc.date.created2021-04-19-
dc.date.created2021-04-19-
dc.date.issued2021-03-
dc.identifier.citationJOURNAL OF CHEMICAL THEORY AND COMPUTATION, v.17, no.3, pp.1618 - 1637-
dc.identifier.issn1549-9618-
dc.identifier.urihttp://hdl.handle.net/10203/282477-
dc.description.abstractThe performance of several standard and popular approaches for calculating X-ray absorption spectra at the carbon, nitrogen, and oxygen K-edges of 40 primarily organic molecules up to the size of guanine has been evaluated, focusing on the low-energy and intense 1s -> pi* transitions. Using results obtained with CVS-ADC(2)-x and fc-CVS-EOM-CCSD as benchmark references, we investigate the performance of CC2, ADC(2), ADC(3/2), and commonly adopted density functional theory (DFT)-based approaches. Here, focus is on precision rather than on accuracy of transition energies and intensities-in other words, we target relative energies and intensities and the spread thereof, rather than absolute values. The use of exchange-correlation functionals tailored for time-dependent DFT calculations of core excitations leads to error spreads similar to those seen for more standard functionals, despite yielding superior absolute energies. Long-range corrected functionals are shown to perform particularly well compared to our reference data, showing error spreads in energy and intensity of 0.2-0.3 eV and similar to 10%, respectively, as compared to 0.3-0.6 eV and similar to 20% for a typical pure hybrid. In comparing intensities, state mixing can complicate matters, and techniques to avoid this issue are discussed. Furthermore, the influence of basis sets in high-level ab initio calculations is investigated, showing that reasonably accurate results are obtained with the use of 6-311++G**. We name this benchmark suite as XABOOM (X-ray absorption benchmark of organic molecules) and provide molecular structures and ground-state self-consistent field energies and spectroscopic data. We believe that it provides a good assessment of electronic structure theory methods for calculating X-ray absorption spectra and will become useful for future developments in this field.-
dc.languageEnglish-
dc.publisherAMER CHEMICAL SOC-
dc.titleXABOOM: An X-ray Absorption Benchmark of Organic Molecules Based on Carbon, Nitrogen, and Oxygen 1s → π* Transitions-
dc.typeArticle-
dc.identifier.wosid000629135700027-
dc.identifier.scopusid2-s2.0-85101943732-
dc.type.rimsART-
dc.citation.volume17-
dc.citation.issue3-
dc.citation.beginningpage1618-
dc.citation.endingpage1637-
dc.citation.publicationnameJOURNAL OF CHEMICAL THEORY AND COMPUTATION-
dc.identifier.doi10.1021/acs.jctc.0c01082-
dc.contributor.localauthorBrumboiu, Iulia E.-
dc.contributor.nonIdAuthorFransson, Thomas-
dc.contributor.nonIdAuthorVidal, Marta L.-
dc.contributor.nonIdAuthorNorman, Patrick-
dc.contributor.nonIdAuthorCoriani, Sonia-
dc.contributor.nonIdAuthorDreuw, Andreas-
dc.description.isOpenAccessN-
dc.type.journalArticleArticle-
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