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XABOOM :
XABOOM : An X-ray Absorption Benchmark of Organic Molecules Based on Carbon, Nitrogen, and Oxygen 1s -> π* Transitions
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- Fransson, Thomas (författare)
- Stockholms universitet,Fysikum,Ruprecht-Karls University, Germany,Ruprecht Karls Univ Heidelberg, Interdisciplinary Ctr Sci Comp, D-69120 Heidelberg, Germany.;Stockholm Univ, Albanova, Fysikum, S-10691 Stockholm, Sweden.
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- Brumboiu, Iulia E., 1987- (författare)
- KTH,Teoretisk kemi och biologi
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- Vidal, Marta L. (författare)
- Tech Univ Denmark, DTU Chem, DK-2800 Lyngby, Denmark.
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- Norman, Patrick (författare)
- KTH,Teoretisk kemi och biologi
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- Coriani, Sonia (författare)
- Tech Univ Denmark, DTU Chem, DK-2800 Lyngby, Denmark.;NTNU Norwegian Univ Sci & Technol, Dept Chem, N-7991 Trondheim, Norway.
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- Dreuw, Andreas (författare)
- Ruprecht Karls Univ Heidelberg, Interdisciplinary Ctr Sci Comp, D-69120 Heidelberg, Germany.
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(creator_code:org_t)
- 2021-02-05
- 2021
- Engelska.
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Ingår i: Journal of Chemical Theory and Computation. - : American Chemical Society (ACS). - 1549-9618 .- 1549-9626. ; 17:3, s. 1618-1637
- Relaterad länk:
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https://doi.org/10.1...
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https://pubs.acs.org...
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Nyckelord
- Light absorption
- Oxygen
- Energy
- Basis sets
- Phase transitions
- Order
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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