On the convergence of zero-point vibrational corrections to nuclear shieldings and shielding anisotropies towards the complete basis set limit in water
| العنوان: | On the convergence of zero-point vibrational corrections to nuclear shieldings and shielding anisotropies towards the complete basis set limit in water |
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| المؤلفون: | Stephan P. A. Sauer, Teobald Kupka, Aneta Buczek, Rasmus Faber |
| المصدر: | Molecular Physics. 115:144-160 |
| بيانات النشر: | Informa UK Limited, 2016. |
| سنة النشر: | 2016 |
| مصطلحات موضوعية: | water, Biophysics, Zero-point energy, zero-point vibrational correction, Monotonic function, 010402 general chemistry, 01 natural sciences, Quantum mechanics, 0103 physical sciences, Physics::Atomic and Molecular Clusters, CCSD(T), Limit (mathematics), complete basis set limit, Physics::Chemical Physics, Physical and Theoretical Chemistry, Molecular Biology, Basis set, Physics, 010304 chemical physics, Basis (linear algebra), Condensed Matter Physics, NMR shielding constant, 0104 chemical sciences, Coupled cluster, Density functional theory, Perturbation theory (quantum mechanics) |
| الوصف: | The method and basis set dependence of zero-point vibrational corrections (ZPVCs) to nuclear magnetic resonance shielding constants and anisotropies has been investigated using water as a test system. A systematic comparison has been made using the Hartree–Fock, second-order Møller–Plesset perturbation theory (MP2), coupled cluster singles and doubles (CCSD), coupled cluster singles and doubles with perturbative triples corrections (CCSD(T)) and Kohn–Sham density functional theory with the B3LYP exchange-correlation functional methods in combination with the second-order vibrational perturbation theory (VPT2) approach for the vibrational corrections. As basis sets, the correlation consistent basis sets cc-pVXZ, aug-cc-pVXZ, cc-pCVXZ and aug-cc-pCVXZ with X = D, T, Q, 5, 6 and the polarisation consistent basis sets aug-pc-n and aug-pcS-n with n = 1, 2, 3, 4 were employed. Our results show that basis set convergence of the vibrational corrections is not monotonic and that very large basis sets are needed before a reasonable extrapolation to the basis set limit can be performed. Furthermore, our results suggest that coupled cluster methods and a decent basis set are required before the error of the electronic structure approach is lower than the inherent error of the VPT2 approximation. |
| تدمد: | 1362-3028 0026-8976 |
| DOI: | 10.1080/00268976.2016.1210831 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9bd7f3a4c2ea4c1f81b2c4082d31344e https://doi.org/10.1080/00268976.2016.1210831 |
| Rights: | OPEN |
| رقم الانضمام: | edsair.doi.dedup.....9bd7f3a4c2ea4c1f81b2c4082d31344e |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 13623028 00268976 |
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| DOI: | 10.1080/00268976.2016.1210831 |