How Good Is the Density-Corrected SCAN Functional for Neutral and Ionic Aqueous Systems, and What Is So Right about the Hartree-Fock Density?
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DOI: 10.1021/acs.jctc.2c00313
Abstract: Density functional theory (DFT) is the most widely used electronic structure method, due to its simplicity and cost effectiveness. The accuracy of a DFT calculation depends not only on the choice of the density functional… read more here.
Keywords: density; density driven; ionic aqueous; density corrected ... See more keywords