Accurate Electron Densities at Nuclei Using Small Ramp-Gaussian Basis Sets
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]
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|Source:||Journal of Chemical Theory and Computation (JCTC)|
|01_McKemmish_Accurate_Electron_Densities_at_2015.pdf||242.73 kB||Adobe PDF||Request a copy|
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