Gaussian expansions of orbitals
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]
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|Source:||Journal of Chemical Theory and Computation (JCTC)|
|01_McKemmish_Gaussian_expansions_of_2012.pdf||469.89 kB||Adobe PDF||Request a copy|
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