McKemmish, LK; Gilbert, ATB; (2015) Accurate Electron Densities at Nuclei Using Small Ramp-Gaussian Basis Sets. Journal of Chemical Theory and Computation , 11 (8) pp. 3679-3683. 10.1021/acs.jctc.5b00528.

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Abstract

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, and Jensen general purpose all-Gaussian basis sets of triple-ζ quality or lower and the cc-pVQZ basis set. It is of similar quality to the specialized pcJ-0 basis set which was developed with partial decontraction of core functions and extra high exponent s-Gaussians to predict electron density at the nucleus. These results show significant advantages in the properties of mixed ramp-Gaussian basis sets compared to all-Gaussian basis sets.

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