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Continuum wave functions by least‐squares scheme in a B‐spline basis: Multicenter and multielectron formulations
Author(s) -
Decleva P.,
Brosolo M.,
Lisini A.,
Venuti M.
Publication year - 1994
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560520221
Subject(s) - photoionization , algebraic number , hamiltonian (control theory) , atomic orbital , basis function , wave function , basis (linear algebra) , linear combination of atomic orbitals , quantum mechanics , computational chemistry , chemistry , physics , ionization , electron , mathematics , mathematical analysis , geometry , ion , mathematical optimization
Abstract Application of a purely algebraic least‐squares approach in a spline basis to the determination of continuum orbitals in the single‐electron molecular case illustrates the excellent numerical properties of the method. Initial work based on a single‐center expansion is extended to an LCAO formulation within a single‐particle Hamiltonian and to the full multielectron problem in the one‐center scheme. Preliminary results on H 2 +and He photoionization are reported. © 1994 John Wiley & Sons, Inc.