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• W2014900585 abstract "Using numerical calculations and analytic theory, we examine the convergence behavior of Gaussian expansions of several model orbitals. By following the approach of Kutzelnigg, we find that the errors in the energies of the optimal n-term even-tempered Gaussian expansions of s-type, p-type, and d-type exponential orbitals are εns ∼ exp(−π(3n)1/2), εnp ∼ exp(−π(5n)1/2), and εnd ∼ exp(−π(7n)1/2), respectively. We show that such “root-exponential” convergence patterns are a consequence of the orbital cusps at r = 0, rather than the over-rapid decay of Gaussians at large r. We find that even-tempered expansions of the cuspless Lorentzian orbital also exhibit root-exponential convergence but that this is a consequence of its fat tail." @default.
• W2014900585 created "2016-06-24" @default.
• W2014900585 creator A5048687133 @default.
• W2014900585 creator A5058531457 @default.
• W2014900585 date "2012-08-02" @default.
• W2014900585 modified "2023-10-15" @default.
• W2014900585 title "Gaussian Expansions of Orbitals" @default.
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• W2014900585 doi "https://doi.org/10.1021/ct300559t" @default.
• W2014900585 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26593182" @default.
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