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Journal articles

Fitting Continuum Wave Functions with Complex Gaussians

Abstract : Synopsis One particle atomic and molecular bound functions can be easily fitted with a set of real Gaussian type orbitals (r-GTOs). Here we explore how continuum wave functions such as Bessel, Coulomb or generalized Sturmian functions can be represented by a set of real or complex Gaussian type orbitals (c-GTOs) that can, ultimately, enter a molecular scattering calculation.
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Contributor : François Dehez Connect in order to contact the contributor
Submitted on : Wednesday, March 9, 2022 - 5:13:52 PM
Last modification on : Tuesday, March 29, 2022 - 1:13:43 PM

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A Ammar, A Leclerc, L U Ancarani. Fitting Continuum Wave Functions with Complex Gaussians. Journal of Physics: Conference Series, 2020, 1412 (15), pp.152079. ⟨10.1088/1742-6596/1412/15/152079⟩. ⟨hal-03603251⟩



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