The Importance of Solvent Effects in Calculations of NMR Coupling Constants at the Doubles Corrected Higher Random-Phase Approximation

Autor: Louise Møller Jessen, Peter Reinholdt, Jacob Kongsted, Stephan P. A. Sauer

Publikováno v: Magnetochemistry, Vol 9, Iss 4, p 102 (2023)

In this work, 242 NMR spin–spin coupling constants (SSCC) in 20 molecules are calculated, either with correlated wave function methods, SOPPA and HRPA(D), or with density functional theory based on the B3LYP, BHandH, or PBE0 functionals. The calcul

Externí odkaz: https://doaj.org/article/4c07d2ad4e9a48c69a2aebf2ae7594c1

Benchmarking doubles-corrected random-phase approximation methods for frequency dependent polarizabilities: Aromatic molecules calculated at the RPA, HRPA, RPA(D), HRPA(D), and SOPPA levels

Autor: Stephan P. A. Sauer, Maria W Jørgensen

Publikováno v: Jørgensen, M W & Sauer, S P A 2020, ' Benchmarking doubles-corrected random-phase approximation methods for frequency dependent polarizabilities: aromatic molecules calculated at the RPA, HRPA, RPA(D), HRPA(D) and SOPPA levels ', Journal of Chemical Physics, vol. 152, 234101 . https://doi.org/10.1063/5.0011195

The performance of different polarization propagator methods, such as RPA, RPA(D), HRPA, HRPA(D), and SOPPA, have been tested against CC3 values for both static and dynamic polarizabilities. The test set consists of 14 (hetero-)aromatic medium-sized

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::859911befa1932f6b0740bbacb558d26
https://pubmed.ncbi.nlm.nih.gov/32571042

Noniterative Doubles Corrections to the Random Phase and Higher Random Phase Approximations: Singlet and Triplet Excitation Energies

Autor: Stephan P. A. Sauer, Patricio Federico Provasi, Rasmus Faber, Pi A. B. Haase

Publikováno v: Haase, P A B, Faber, R, Provasi, P F & Sauer, S P A 2020, ' Noniterative Doubles Corrections to the Random Phase and Higher Random Phase Approximations: Singlet and Triplet Excitation Energies ', Journal of Computational Chemistry, vol. 41, no. 1, pp. 43-55 . https://doi.org/10.1002/jcc.26074
Journal of Computational Chemistry, 41(1), 43-55. Wiley
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Consejo Nacional de Investigaciones Científicas y Técnicas
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Journal of Computational Chemistry
Haase, P A B, Faber, R, Provasi, P F & Sauer, S P A 2020, ' Noniterative doubles corrections to the random phase and higher random phase approximations : singlet and triplet excitation energies ', Journal of Computational Chemistry, vol. 41, no. 1, pp. 43-55 . https://doi.org/10.1002/jcc.26074

The second‐order noniterative doubles‐corrected random phase approximation (RPA) method has been extended to triplet excitation energies and the doubles‐corrected higher RPA method as well as a shifted version for calculating singlet and triple

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c1ad59b5d464ef40a863b7716c27bd38
https://curis.ku.dk/portal/da/publications/noniterative-doubles-corrections-to-the-random-phase-and-higher-random-phase-approximations-singlet-and-triplet-excitation-energies(cb154769-104e-4720-88f7-97bf5f6c1627).html

RPA(D) and HRPA(D): Two new models for calculations of NMR indirect nuclear spin–spin coupling constants

Autor: Schnack-Petersen, Anna Kristina, Haase, Pi A. B., Faber, Rasmus, Provasi, Patricio F., Sauer, Stephan P. A.

Publikováno v: Journal of Computational Chemistry, 39(32), 2647-2666. Wiley

In this article, the RPA(D) and HRPA(D) models for the calculation of linear response functions are presented. The performance of the new RPA(D) and HRPA(D) models is compared to the performance of the established RPA, HRPA, and SOPPA models in calcu

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::4617f6d8b155af184a0098ff1038c4cb
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