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

TY - JOUR

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

U2 - 10.1002/jcc.25712

DO - 10.1002/jcc.25712

M3 - Journal article

C2 - 30515901

SN - 0192-8651

VL - 39

SP - 2647

EP - 2666

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

IS - 32

ER -