On the performance of HRPA(D) for NMR spin-spin coupling constants: Smaller molecules, aromatic and fluoroaromatic compounds

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On the performance of HRPA(D) for NMR spin-spin coupling constants : Smaller molecules, aromatic and fluoroaromatic compounds. / Jessen, Louise Møller; Sauer, Stephan P. A.

I: The Journal of Chemical Physics, Bind 160, Nr. 6, 064102, 08.02.2024.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Harvard

Jessen, LM & Sauer, SPA 2024, 'On the performance of HRPA(D) for NMR spin-spin coupling constants: Smaller molecules, aromatic and fluoroaromatic compounds', The Journal of Chemical Physics, bind 160, nr. 6, 064102. https://doi.org/10.48550/arXiv.2312.00705, https://doi.org/10.1063/5.0189932

APA

Jessen, L. M., & Sauer, S. P. A. (2024). On the performance of HRPA(D) for NMR spin-spin coupling constants: Smaller molecules, aromatic and fluoroaromatic compounds. The Journal of Chemical Physics, 160(6), [064102]. https://doi.org/10.48550/arXiv.2312.00705, https://doi.org/10.1063/5.0189932

Vancouver

Jessen LM, Sauer SPA. On the performance of HRPA(D) for NMR spin-spin coupling constants: Smaller molecules, aromatic and fluoroaromatic compounds. The Journal of Chemical Physics. 2024 feb. 8;160(6). 064102. https://doi.org/10.48550/arXiv.2312.00705, https://doi.org/10.1063/5.0189932

Author

Jessen, Louise Møller ; Sauer, Stephan P. A. / On the performance of HRPA(D) for NMR spin-spin coupling constants : Smaller molecules, aromatic and fluoroaromatic compounds. I: The Journal of Chemical Physics. 2024 ; Bind 160, Nr. 6.

Bibtex

@article{2990d25967554381b0758a86b31f9f41,
title = "On the performance of HRPA(D) for NMR spin-spin coupling constants: Smaller molecules, aromatic and fluoroaromatic compounds",
abstract = "In this study, the performance of the doubles-corrected higher random-phase approximation (HRPA(D)) has been investigated in calculations of NMR spin-spin coupling constants (SSCCs) for 58 molecules with the experimental values used as the reference values. HRPA(D) is an approximation to the second-order polarization propagator approximation (SOPPA), and is therefore computationally less expensive than SOPPA. HRPA(D) performs comparable and sometimes even better than SOPPA, and therefore when calculating SSCCs it should be considered as an alternative to SOPPA. Furthermore, it was investigated whether a CCSD(T) or MP2 geometry optimization was optimal for a SOPPA and a HRPA(D) SSCCs calculation for 8 smaller molecules. CCSD(T) is the optimal geometry optimization for the SOPPA calculation, and MP2 was optimal for the HRPA(D) SSCC calculations.",
keywords = "Faculty of Science, NMR, spin-spin coupling constants, HRPA(D)",
author = "Jessen, {Louise M{\o}ller} and Sauer, {Stephan P. A.}",
year = "2024",
month = feb,
day = "8",
doi = "10.48550/arXiv.2312.00705",
language = "English",
volume = "160",
journal = "The Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics",
number = "6",

}

RIS

TY - JOUR

T1 - On the performance of HRPA(D) for NMR spin-spin coupling constants

T2 - Smaller molecules, aromatic and fluoroaromatic compounds

AU - Jessen, Louise Møller

AU - Sauer, Stephan P. A.

PY - 2024/2/8

Y1 - 2024/2/8

N2 - In this study, the performance of the doubles-corrected higher random-phase approximation (HRPA(D)) has been investigated in calculations of NMR spin-spin coupling constants (SSCCs) for 58 molecules with the experimental values used as the reference values. HRPA(D) is an approximation to the second-order polarization propagator approximation (SOPPA), and is therefore computationally less expensive than SOPPA. HRPA(D) performs comparable and sometimes even better than SOPPA, and therefore when calculating SSCCs it should be considered as an alternative to SOPPA. Furthermore, it was investigated whether a CCSD(T) or MP2 geometry optimization was optimal for a SOPPA and a HRPA(D) SSCCs calculation for 8 smaller molecules. CCSD(T) is the optimal geometry optimization for the SOPPA calculation, and MP2 was optimal for the HRPA(D) SSCC calculations.

AB - In this study, the performance of the doubles-corrected higher random-phase approximation (HRPA(D)) has been investigated in calculations of NMR spin-spin coupling constants (SSCCs) for 58 molecules with the experimental values used as the reference values. HRPA(D) is an approximation to the second-order polarization propagator approximation (SOPPA), and is therefore computationally less expensive than SOPPA. HRPA(D) performs comparable and sometimes even better than SOPPA, and therefore when calculating SSCCs it should be considered as an alternative to SOPPA. Furthermore, it was investigated whether a CCSD(T) or MP2 geometry optimization was optimal for a SOPPA and a HRPA(D) SSCCs calculation for 8 smaller molecules. CCSD(T) is the optimal geometry optimization for the SOPPA calculation, and MP2 was optimal for the HRPA(D) SSCC calculations.

KW - Faculty of Science

KW - NMR

KW - spin-spin coupling constants

KW - HRPA(D)

U2 - 10.48550/arXiv.2312.00705

DO - 10.48550/arXiv.2312.00705

M3 - Journal article

VL - 160

JO - The Journal of Chemical Physics

JF - The Journal of Chemical Physics

SN - 0021-9606

IS - 6

M1 - 064102

ER -

ID: 381808901