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Accurate Electron Densities at Nuclei Using Small Ramp-Gaussian Basis Sets

McKemmish, Laura; Gilbert, Andrew

Description

Electron densities at nuclei are difficult to calculate accurately with all-Gaussian basis sets because they lack an electron-nuclear cusp. The newly developed mixed ramp-Gaussian basis sets, such as R-31G, possess electron-nuclear cusps due to the presence of ramp functions in the basis. The R-31G basis set is a general-purpose mixed ramp-Gaussian basis set modeled on the 6-31G basis set. The prediction of electron densities at nuclei using R-31G basis sets for Li-F outperforms Dunning, Pople,...[Show more]

CollectionsANU Research Publications
Date published: 2015
Type: Journal article
URI: http://hdl.handle.net/1885/72419
Source: Journal of Chemical Theory and Computation (JCTC)
DOI: 10.1021/acs.jctc.5b00528

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