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			<titleStmt><title level='a'>Density Sensitivity of Empirical Functionals</title></titleStmt>
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				<date>01/07/2021</date>
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				<bibl> 
					<idno type="par_id">10220445</idno>
					<idno type="doi">doi.10.1021/acs.jpclett.0c03545</idno>
					<title level='j'>The journal of physical chemistry letters</title>
<idno>1948-7185</idno>
<biblScope unit="volume"></biblScope>
<biblScope unit="issue">0</biblScope>					

					<author>Suhwan Song</author><author>Stefan Vuckovic</author><author>Eunji Sim</author><author>Kieron and Burke</author>
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			<abstract><ab><![CDATA[Empirical fitting of parameters in approximate density functionals is common. Such fits conflate errors in the self-consistent density with errors in the energy functional, but density-corrected DFT (DC-DFT) separates these two. We illustrate with catastrophic failures of a toy functional applied to H2+ at varying bond lengths, where the standard fitting procedure misses the exact functional; Grimme’s D3 fit to noncovalent interactions, which can be contaminated by large density errors such as in the WATER27 and B30 data sets; and double-hybrids trained on self-consistent densities, which can perform poorly on systems with density-driven errors. In these cases, more accurate results are found at no additional cost by using Hartree–Fock (HF) densities instead of self-consistent densities. For binding energies of small water clusters, errors are greatly reduced. Range-separated hybrids with 100% HF at large distances suffer much less from this effect.]]></ab></abstract>
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