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| Autori principali: | , |
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| Natura: | Preprint |
| Pubblicazione: |
2023
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| Soggetti: | |
| Accesso online: | https://arxiv.org/abs/2312.00705 |
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| _version_ | 1866916118695772160 |
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| author | Jessen, Louise Møller Sauer, Stephan P. A. |
| author_facet | Jessen, Louise Møller Sauer, Stephan P. A. |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2312_00705 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | 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. Chemical Physics 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. |
| title | On the performance of HRPA(D) for NMR spin-spin coupling constants: Smaller molecules, aromatic and fluoroaromatic compounds |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2312.00705 |