Errors in DFT integration grids and their potential impact on chemical shift calculations
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DOI: 10.1002/mrc.4940
Abstract: Quantum chemical methods are often employed to estimate the shielding tensors and magnetic susceptibilities of nuclei in a system, chief among these techniques being density functional theory (DFT). In the estimation of chemical shift and… read more here.
Keywords: integration; free energies; integration grids; chemical shift ... See more keywords