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

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MIECZYSŁAW SOPPA [1959-2013]

Autor: Soppa, Marianna, Soppa, Irena

Publikováno v: LUD. 97(1):373-376

Externí odkaz: https://www.ceeol.com/search/article-detail?id=890228

Benchmarking Correlated Methods for Frequency-Dependent Polarizabilities: Aromatic Molecules with the CC3, CCSD, CC2, SOPPA, SOPPA(CC2), and SOPPA(CCSD) Methods

Autor: Rasmus Faber, Stephan P. A. Sauer, Andrea Ligabue, Maria W Jørgensen

Publikováno v: Jørgensen, M W, Faber, R, Ligabue, A & Sauer, S P A 2020, ' Benchmarking correlated methods for frequency dependent polarizabilities: aromatic molecules with the CC3, CCSD, CC2, SOPPA, SOPPA(CC2) and SOPPA(CCSD) methods ', Journal of Chemical Theory and Computation, vol. 16, no. 5, pp. 3006-3018 . https://doi.org/10.1021/acs.jctc.9b01300
Jørgensen, M W, Faber, R, Ligabue, A & Sauer, S P A 2020, ' Benchmarking Correlated Methods for Frequency-Dependent Polarizabilities: Aromatic Molecules with the CC3, CCSD, CC2, SOPPA, SOPPA(CC2), and SOPPA(CCSD) Methods ', Journal of Chemical Theory and Computation, vol. 16, no. 5, pp. 3006–3018 . https://doi.org/10.1021/acs.jctc.9b01300

A benchmark study of several correlated second-order methods for frequency-dependent polarizabilities has been carried out. For the benchmark, a set of 14 (hetero)aromatic medium-sized molecules has been chosen. For the first time, CC3 polarizabiliti

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::52802d41a75eacca12f3f4ed9e7d9d78
https://pubmed.ncbi.nlm.nih.gov/32302474

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