Molecular SCF calculations using a basis of numerical orbitals


  • James D. Talman

    1. Departments of Applied Mathematics and Physics and Centre for Chemical Physics, University of Western Ontario, London, Ontario, Canada N6A 5B7
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Techniques for computing the multicenter integrals required for molecular calculations for orbitals for which the radial factors are given numerically are described. The methods make extensive use of a numerical algorithm for computing spherical Bessel transforms. The feasibility of using these methods is demonstrated by applying them to SCF calculations for the methane molecule. © 1993 John Wiley & Sons, Inc.