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Gaussian expansions of orbitals

McKemmish, Laura; Gill, Peter

Description

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...[Show more]

CollectionsANU Research Publications
Date published: 2012
Type: Journal article
URI: http://hdl.handle.net/1885/61700
Source: Journal of Chemical Theory and Computation (JCTC)
DOI: 10.1021/ct300559t

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