Experimental Reference Data for Hexafluorinated Propanol by Exploring an Unusual Intermolecular Torsional Balance

2017 ◽  
Vol 129 (41) ◽  
pp. 12846-12850 ◽  
Author(s):  
Sönke Oswald ◽  
Martin A. Suhm
Keyword(s):  
Reference Data ◽  
Torsional Balance ◽  
Experimental Reference

scholarly journals A New and Efficient Equation-of-Motion Coupled-Cluster Framework for Core-Excited and Core-Ionized States

2018 ◽  
Author(s):  
Marta Lopez Vidal ◽  
Xintian Feng ◽  
Evgeny Epifanovsky ◽  
Anna Krylov ◽  
Sonia Coriani
Keyword(s):  
Reference Data ◽  
Equation Of Motion ◽  
Basis Set ◽  
Target Space ◽  
Coupled Cluster ◽  
Ionization Energies ◽  
The Core ◽  
Core Approximation ◽  
Spectral Intensities ◽  
Experimental Reference

We present a fully analytical implementation of the core-valence separation (CVS) scheme for the equation-of-motion (EOM) coupled-cluster singles and doubles (CCSD) method for calculations of core-level states. In the spirit of the original CVS approximation proposed by Cederbaum, Domcke and Schirmer, pure valence excitations are excluded from the EOM target space and the frozen-core approximation is imposed on the reference-state amplitudes and multipliers. This yields an efficient, robust, and accurate EOM-CCSD framework for calculations of excitation and ionization energies as well as state and transition properties (e.g., spectral intensities, natural transition and Dyson orbitals). The accuracy of the new scheme is improved relative to the results obtained applying the CVS only during the solution of the EOM eigenvalue equations. The errors in absolute excitation/ionization energies relative to the experimental reference data are of the order of 0.2{3.0 eV, depending on the K-edge considered and on the basis set used, and the shifts are systematic for each edge.<br>

scholarly journals A New and Efficient Equation-of-Motion Coupled-Cluster Framework for Core-Excited and Core-Ionized States

2019 ◽  
Author(s):  
Marta Lopez Vidal ◽  
Xintian Feng ◽  
Evgeny Epifanovsky ◽  
Anna Krylov ◽  
Sonia Coriani
Keyword(s):  
Reference Data ◽  
Equation Of Motion ◽  
Basis Set ◽  
Target Space ◽  
Coupled Cluster ◽  
Ionization Energies ◽  
The Core ◽  
Core Approximation ◽  
Spectral Intensities ◽  
Experimental Reference

We present a fully analytical implementation of the core-valence separation (CVS) scheme for the equation-of-motion (EOM) coupled-cluster singles and doubles (CCSD) method for calculations of core-level states. In the spirit of the original CVS approximation proposed by Cederbaum, Domcke and Schirmer, pure valence excitations are excluded from the EOM target space and the frozen-core approximation is imposed on the reference-state amplitudes and multipliers. This yields an efficient, robust, and accurate EOM-CCSD framework for calculations of excitation and ionization energies as well as state and transition properties (e.g., spectral intensities, natural transition and Dyson orbitals). The accuracy of the new scheme is improved relative to the results obtained applying the CVS only during the solution of the EOM eigenvalue equations. The errors in absolute excitation/ionization energies relative to the experimental reference data are of the order of 0.2{3.0 eV, depending on the K-edge considered and on the basis set used, and the shifts are systematic for each edge.<br>

scholarly journals A New and Efficient Equation-of-Motion Coupled-Cluster Framework for Core-Excited and Core-Ionized States

2019 ◽  
Author(s):  
Marta Lopez Vidal ◽  
Xintian Feng ◽  
Evgeny Epifanovsky ◽  
Anna Krylov ◽  
Sonia Coriani
Keyword(s):  
Reference Data ◽  
Equation Of Motion ◽  
Basis Set ◽  
Target Space ◽  
Coupled Cluster ◽  
Ionization Energies ◽  
The Core ◽  
Core Approximation ◽  
Spectral Intensities ◽  
Experimental Reference

We present a fully analytical implementation of the core-valence separation (CVS) scheme for the equation-of-motion (EOM) coupled-cluster singles and doubles (CCSD) method for calculations of core-level states. In the spirit of the original CVS approximation proposed by Cederbaum, Domcke and Schirmer, pure valence excitations are excluded from the EOM target space and the frozen-core approximation is imposed on the reference-state amplitudes and multipliers. This yields an efficient, robust, and accurate EOM-CCSD framework for calculations of excitation and ionization energies as well as state and transition properties (e.g., spectral intensities, natural transition and Dyson orbitals). The accuracy of the new scheme is improved relative to the results obtained applying the CVS only during the solution of the EOM eigenvalue equations. The errors in absolute excitation/ionization energies relative to the experimental reference data are of the order of 0.2{3.0 eV, depending on the K-edge considered and on the basis set used, and the shifts are systematic for each edge.<br>

scholarly journals A New and Efficient Equation-of-Motion Coupled-Cluster Framework for Core-Excited and Core-Ionized States

2019 ◽  
Author(s):  
Marta Lopez Vidal ◽  
Xintian Feng ◽  
Evgeny Epifanovsky ◽  
Anna Krylov ◽  
Sonia Coriani
Keyword(s):  
Reference Data ◽  
Equation Of Motion ◽  
Basis Set ◽  
Target Space ◽  
Coupled Cluster ◽  
Ionization Energies ◽  
The Core ◽  
Core Approximation ◽  
Spectral Intensities ◽  
Experimental Reference

We present a fully analytical implementation of the core-valence separation (CVS) scheme for the equation-of-motion (EOM) coupled-cluster singles and doubles (CCSD) method for calculations of core-level states. In the spirit of the original CVS approximation proposed by Cederbaum, Domcke and Schirmer, pure valence excitations are excluded from the EOM target space and the frozen-core approximation is imposed on the reference-state amplitudes and multipliers. This yields an efficient, robust, and accurate EOM-CCSD framework for calculations of excitation and ionization energies as well as state and transition properties (e.g., spectral intensities, natural transition and Dyson orbitals). The accuracy of the new scheme is improved relative to the results obtained applying the CVS only during the solution of the EOM eigenvalue equations. The errors in absolute excitation/ionization energies relative to the experimental reference data are of the order of 0.2{3.0 eV, depending on the K-edge considered and on the basis set used, and the shifts are systematic for each edge.<br>

Clausal Density Between Ages 4 and 9 Years for the Edmonton Narrative Norms Instrument: Reference Data and Psychometric Properties

2020 ◽  
pp. 1-15
Author(s):  
Ling-Yu Guo ◽  
Phyllis Schneider ◽  
William Harrison
Keyword(s):  
Diagnostic Accuracy ◽  
Psychometric Properties ◽  
Language Impairment ◽  
Reference Data ◽  
Reliability And Validity ◽  
Correlation Coefficients ◽  
Criterion Validity ◽  
Likelihood Ratios ◽  
Generation Task ◽  
Sensitivity Specificity

Purpose This study provided reference data and examined psychometric properties for clausal density (CD; i.e., number of clauses per utterance) in children between ages 4 and 9 years from the database of the Edmonton Narrative Norms Instrument (ENNI). Method Participants in the ENNI database included 300 children with typical language (TL) and 77 children with language impairment (LI) between the ages of 4;0 (years;months) and 9;11. Narrative samples were collected using a story generation task, in which children were asked to tell stories based on six picture sequences. CD was computed from the narrative samples. The split-half reliability, concurrent criterion validity, and diagnostic accuracy were evaluated for CD by age. Results CD scores increased significantly between ages 4 and 9 years in children with TL and those with LI. Children with TL produced higher CD scores than those with LI at each age level. In addition, the correlation coefficients for the split-half reliability and concurrent criterion validity of CD scores were all significant at each age level, with the magnitude ranging from small to large. The diagnostic accuracy of CD scores, as revealed by sensitivity, specificity, and likelihood ratios, was poor. Conclusions The finding on diagnostic accuracy did not support the use of CD for identifying children with LI between ages 4 and 9 years. However, given the attested reliability and validity for CD, reference data of CD from the ENNI database can be used for evaluating children's difficulties with complex syntax and monitoring their change over time. Supplemental Material https://doi.org/10.23641/asha.13172129

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