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

Anna Kristina Schnack-Petersen; Pi Ariane Bresling Haase; Rasmus Faber; Patricio F. Provasi; Stephan P. A. Sauer

doi:10.1002/jcc.25712

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

Anna Kristina Schnack-Petersen, Pi Ariane Bresling Haase, Rasmus Faber, Patricio F. Provasi, Stephan P. A. Sauer

Department of Chemistry

13 Citations (Scopus)

Abstract

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 calculations of indirect nuclear spin–spin coupling constants using the CCSD model as a reference. The doubles correction offers a significant improvement on both the RPA and HRPA models; however, the improvement is more dramatic in the case of the RPA model. For all coupling types investigated in this study, the results obtained using the HRPA(D) model are comparable in accuracy to those given by the SOPPA model, while requiring between 30% and 90% of the calculation time needed for SOPPA. The RPA(D) model, while of slightly lower accuracy compared to the CCSD model than HRPA(D), offered calculation times of only approximately 25% of those required for SOPPA for all the investigated molecules.

Original language	English
Journal	Journal of Computational Chemistry
Volume	39
Issue number	32
Pages (from-to)	2647-2666
Number of pages	20
ISSN	0192-8651
DOIs	https://doi.org/10.1002/jcc.25712
Publication status	Published - 15 Dec 2018

Keywords

Faculty of Science
NMR
Spin-spin coupling constant
SOPPA

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title = "RPA(D) and HRPA(D): Two new models for calculations of NMR Indirect nuclear spin-spin coupling constants",

abstract = "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 calculations of indirect nuclear spin–spin coupling constants using the CCSD model as a reference. The doubles correction offers a significant improvement on both the RPA and HRPA models; however, the improvement is more dramatic in the case of the RPA model. For all coupling types investigated in this study, the results obtained using the HRPA(D) model are comparable in accuracy to those given by the SOPPA model, while requiring between 30% and 90% of the calculation time needed for SOPPA. The RPA(D) model, while of slightly lower accuracy compared to the CCSD model than HRPA(D), offered calculation times of only approximately 25% of those required for SOPPA for all the investigated molecules.",

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author = "Schnack-Petersen, {Anna Kristina} and Haase, {Pi Ariane Bresling} and Rasmus Faber and Provasi, {Patricio F.} and Sauer, {Stephan P. A.}",

year = "2018",

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doi = "10.1002/jcc.25712",

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T1 - RPA(D) and HRPA(D)

T2 - Two new models for calculations of NMR Indirect nuclear spin-spin coupling constants

AU - Schnack-Petersen, Anna Kristina

AU - Haase, Pi Ariane Bresling

AU - Faber, Rasmus

AU - Provasi, Patricio F.

AU - Sauer, Stephan P. A.

PY - 2018/12/15

Y1 - 2018/12/15

N2 - 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 calculations of indirect nuclear spin–spin coupling constants using the CCSD model as a reference. The doubles correction offers a significant improvement on both the RPA and HRPA models; however, the improvement is more dramatic in the case of the RPA model. For all coupling types investigated in this study, the results obtained using the HRPA(D) model are comparable in accuracy to those given by the SOPPA model, while requiring between 30% and 90% of the calculation time needed for SOPPA. The RPA(D) model, while of slightly lower accuracy compared to the CCSD model than HRPA(D), offered calculation times of only approximately 25% of those required for SOPPA for all the investigated molecules.

AB - 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 calculations of indirect nuclear spin–spin coupling constants using the CCSD model as a reference. The doubles correction offers a significant improvement on both the RPA and HRPA models; however, the improvement is more dramatic in the case of the RPA model. For all coupling types investigated in this study, the results obtained using the HRPA(D) model are comparable in accuracy to those given by the SOPPA model, while requiring between 30% and 90% of the calculation time needed for SOPPA. The RPA(D) model, while of slightly lower accuracy compared to the CCSD model than HRPA(D), offered calculation times of only approximately 25% of those required for SOPPA for all the investigated molecules.

KW - Faculty of Science

KW - NMR

KW - Spin-spin coupling constant

KW - SOPPA

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DO - 10.1002/jcc.25712

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SN - 0192-8651

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JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

IS - 32

ER -

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

Abstract

Keywords

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