Halogen and Chalcogen Binding Dominated by Density-Driven Errors (bibtex)
by Kim, Yeil; Song, Suhwan; Sim, Eunji; Burke, Kieron
Abstract:
Dispersion corrections of various kinds usually improve DFT energetics of weak non-covalent interactions. But in some cases involving molecules or halides, especially those with σ-hole interactions, the density-driven errors of uncorrected DFT are larger than the dispersion corrections. In these abnormal situations, HF-DFT (using Hartree-Fock densities instead of self-consistent densities) greatly improves bond energies, while dispersion corrections can even worsen the results. On the other hand, pnictogen bonds and the S22 dataset are normal and are not improved by this procedure. Such effects should be accounted for when parametrizing dispersion interactions.
Reference:
Halogen and Chalcogen Binding Dominated by Density-Driven Errors Kim, Yeil; Song, Suhwan; Sim, Eunji; Burke, Kieron, The Journal of Physical Chemistry Letters 10, 295–301 (2019).
Bibtex Entry:
@article{KSSB19,
	Pub-num 	   = {191},
	Title 		   = {Halogen and Chalcogen Binding Dominated by Density-Driven Errors},
	Author 		   = {Kim, Yeil; Song, Suhwan; Sim, Eunji; Burke, Kieron},
	Abstract 	   = {Dispersion corrections of various kinds usually improve DFT energetics of weak non-covalent interactions. But in some
cases involving molecules or halides, especially those with σ-hole interactions, the density-driven errors of uncorrected DFT
are larger than the dispersion corrections. In these abnormal situations, HF-DFT (using Hartree-Fock densities instead of
self-consistent densities) greatly improves bond energies, while dispersion corrections can even worsen the results. On the
other hand, pnictogen bonds and the S22 dataset are normal and are not improved by this procedure. Such effects should be
accounted for when parametrizing dispersion interactions.},
	Doi 		   = {10.1021/acs.jpclett.8b03745},
%%	Issn		   = {},
	Year 		   = {2019},
	Month 		   = {December},
	Journal		   = {The Journal of Physical Chemistry Letters},
	Volume 		   = {10},
%%	Issue 		   = {},
%%	Number 		   = {},
	Pages 		   = {295–301},
	Publisher 	   = {American Chemical Society},
%%	Url 		   = {},
%%	arXiv		   = {},
	keywords 	   = {Density Corrected, DC-DFT}
}
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