A least squares multicenter approach to continuum wave functions

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

doi:10.1016/S0301-0104(02)00794-2

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 Journal › Article › Academic › peer-review

Abstract

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 language	English
Pages (from-to)	565-574
Journal	Chemical Physics
Volume	284
Issue number	3
DOIs	https://doi.org/10.1016/S0301-0104(02)00794-2
Publication status	Published - 2002

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10.1016/S0301-0104(02)00794-2

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abstract = "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",

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AU - Fonseca Guerra, C.

AU - Baerends, E.J.

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AB - 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

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JO - Chemical Physics

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A least squares multicenter approach to continuum wave functions

Abstract

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