DC Field | Value | Language |
---|---|---|
dc.contributor.author | Fransson, Thomas | ko |
dc.contributor.author | Brumboiu, Iulia E. | ko |
dc.contributor.author | Vidal, Marta L. | ko |
dc.contributor.author | Norman, Patrick | ko |
dc.contributor.author | Coriani, Sonia | ko |
dc.contributor.author | Dreuw, Andreas | ko |
dc.date.accessioned | 2021-04-20T05:10:07Z | - |
dc.date.available | 2021-04-20T05:10:07Z | - |
dc.date.created | 2021-04-19 | - |
dc.date.created | 2021-04-19 | - |
dc.date.issued | 2021-03 | - |
dc.identifier.citation | JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v.17, no.3, pp.1618 - 1637 | - |
dc.identifier.issn | 1549-9618 | - |
dc.identifier.uri | http://hdl.handle.net/10203/282477 | - |
dc.description.abstract | The 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.language | English | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.title | XABOOM: An X-ray Absorption Benchmark of Organic Molecules Based on Carbon, Nitrogen, and Oxygen 1s → π* Transitions | - |
dc.type | Article | - |
dc.identifier.wosid | 000629135700027 | - |
dc.identifier.scopusid | 2-s2.0-85101943732 | - |
dc.type.rims | ART | - |
dc.citation.volume | 17 | - |
dc.citation.issue | 3 | - |
dc.citation.beginningpage | 1618 | - |
dc.citation.endingpage | 1637 | - |
dc.citation.publicationname | JOURNAL OF CHEMICAL THEORY AND COMPUTATION | - |
dc.identifier.doi | 10.1021/acs.jctc.0c01082 | - |
dc.contributor.localauthor | Brumboiu, Iulia E. | - |
dc.contributor.nonIdAuthor | Fransson, Thomas | - |
dc.contributor.nonIdAuthor | Vidal, Marta L. | - |
dc.contributor.nonIdAuthor | Norman, Patrick | - |
dc.contributor.nonIdAuthor | Coriani, Sonia | - |
dc.contributor.nonIdAuthor | Dreuw, Andreas | - |
dc.description.isOpenAccess | N | - |
dc.type.journalArticle | Article | - |
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