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Convergence of the density functional one-centre expansion for the molecular continuum: N2 and (CH3)3N
Authors:M Stener  G De Alti  P Decleva
Institution:(1) Dipartimento di Scienze Chimiche, Università di Trieste, Via L. Giorgieri 1, I-34127 Trieste, Italy, IT
Abstract:A large-scale one-centre expansion with a radial B-spline basis set is implemented for bound and continuum states. A Kohn-Sham hamiltonian is employed with Hartree and exchange-correlation potentials calculated from the SCF electron density taken from a previous LCAO calculation. An inverse iteration method is used to obtain the continuum wavefunction, from which the cross section and asymmetry parameter are calculated. The convergence with respect to angular momentum and cut-off radius is analysed for N2. The relevance of multipolar contributions even at large distances is shown and suggestions for further improvements are given. In order to show that the present method is suitable to treat systems of moderate size, the (CH3)3N molecule has also been calculated and the results are compared with experiment. Received: 19 May 1998 / Accepted: 20 August 1998 / Published online: 7 December 1998
Keywords:: Density functional one-centre expansion  Molecular continuum  Nitrogen  Trimethylamine
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