Comparing GIPAW with numerically exact chemical shieldings: The role of two-center contributions to the induced current

Autor:	Georg Kresse, Martijn Marsman, Gilles A. de Wijs, Remco W. A. Havenith
Přispěvatelé:	Molecular Energy Materials
Rok vydání:	2021
Předmět:	Physics Quantum electrodynamics General Physics and Astronomy Physical and Theoretical Chemistry Current (fluid) Theoretical Chemistry Electronic Structure of Materials
Zdroj:	Journal of Chemical Physics, 155, 23, pp. 1-9 Journal of Chemical Physics, 155, pp. 1-9 Journal of Chemical Physics, 155, 1-9 Journal of Chemical Physics, 155(23):234101. AMER INST PHYSICS
ISSN:	0021-9606
Popis:	In this study, we benchmark density functional theory gauge-including projector-augmented-wave (GIPAW) chemical shieldings against molecular shieldings for which basis set completeness has been achieved [Jensen et al., Phys. Chem. Chem. Phys. 18, 21145 (2016)]. We demonstrate the importance of two-center corrections for GIPAW hydrogen shieldings. For the other nuclei studied, standard GIPAW is sufficiently accurate. We find that GIPAW can be pushed to closely approach the basis set limit. The only source of small inaccuracies lies in the contribution to the shielding that is caused by surface currents, which we estimate comparing GIPAW susceptibilities to converged molecular magnetizabilities.
Databáze:	OpenAIRE
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