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- Dempwolff, Adrian L.Heidelberg Univ, Interdisciplinary Ctr Sci Comp, Neuenheimer Feld 205, D-69120 Heidelberg, Germany. (author)
Vertical ionization potential benchmark for unitary coupled-cluster and algebraic-diagrammatic construction methods
- Article/chapterEnglish2022
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- AIP Publishing,2022
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- LIBRIS-ID:oai:DiVA.org:kth-309561
- https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-309561URI
- https://doi.org/10.1063/5.0079047DOI
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- Language:English
- Summary in:English
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- QC 20220307
- The performance of several methods for the calculation of vertical ionization potentials (IPs) or, more generally, electron-detachment energies based on unitary coupled-cluster (UCC) theory and the algebraic-diagrammatic construction (ADC) scheme is evaluated with respect to benchmark data computed at the level of equation-of-motion coupled-cluster theory, including single, double, and triple excitations (IP-EOM-CCSDT). Based on a statistical evaluation of about 200 electron-detached states of 41 molecules, the second-order methods IP-ADC(2) and IP-UCC2 show modest accuracies with IP-EOM-CCSDT as reference, exposing a mean signed error and a standard deviation of the error of -0.54 & PLUSMN; 0.50 and -0.49 & PLUSMN; 0.54 eV, respectively, accompanied by a mean absolute error (MAE) of 0.61 and 0.58 eV, respectively. The strict third-order IP-ADC method demonstrates an accuracy of 0.26 & PLUSMN; 0.35 eV (MAE = 0.35 eV), while the IP-UCC3 method is slightly more accurate with 0.24 & PLUSMN; 0.26 eV (MAE = 0.29 eV). Employing the static self-energy computed using the Dyson expansion method (DEM) improves the IP-ADC(3) performance to 0.27 & PLUSMN; 0.28 eV, with the mean absolute error of this method being 0.32 eV. However, employing the simpler improved fourth-order scheme sigma(4+) for the static self-energy provides almost identical results as the DEM. Based on the quality of the present benchmark results, it therefore appears not necessary to use the computationally more demanding DEM.
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- Hodecker, ManuelKTH,Teoretisk kemi och biologi,Heidelberg Univ, Interdisciplinary Ctr Sci Comp, Neuenheimer Feld 205, D-69120 Heidelberg, Germany.(Swepub:kth)u1ja9xkd (author)
- Dreuw, AndreasHeidelberg Univ, Interdisciplinary Ctr Sci Comp, Neuenheimer Feld 205, D-69120 Heidelberg, Germany. (author)
- Heidelberg Univ, Interdisciplinary Ctr Sci Comp, Neuenheimer Feld 205, D-69120 Heidelberg, Germany.Teoretisk kemi och biologi (creator_code:org_t)
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- In:Journal of Chemical Physics: AIP Publishing156:5, s. 054114-0021-96061089-7690
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