A least squares multicenter approach to continuum wave functions

V.P. Osinga, B.C. Oostenbrink, E. van Lenthe, C. Fonseca Guerra, E.J. Baerends

Research output: Contribution to JournalArticleAcademicpeer-review


A new approach for solving the continuum wave functions in a multicenter molecular potential is proposed. The method employs a composite basis of continuum functions and multicentered Slater type orbitals (STO). The continuum wave functions are solved using a least squares technique adapted to find the K-normalized continuum wave functions directly. The method is tested for the central exponential, Yukawa and Coulombic potential as well as for the molecular system H
Original languageEnglish
Pages (from-to)565-574
JournalChemical Physics
Issue number3
Publication statusPublished - 2002


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