Department of Chemistry, University of Minnesota

Numerical quadrature, Part II: 3D, multicenter integration

Timothy J. Giese

Abstract:

This talk will be a continued introduction to numerical quadrature and the related software within our group library. In Part I, 1-dimensional quadrature was reviewed and it's application to atomic numerical Hartree-Fock theory was discussed. In Part II, angular integration using Lebedev grids is discussed. It is shown that a 3-d, single center grid is easily created from an outer-product of 1-dimensional and angular grids. Much of the talk focuses on the application of multicenter integration and introduces Becke's "fuzzy Voronoi"-partitioning scheme1.

Reference Links:

"A multicenter numerical integration scheme for polyatomic molecules", A. D. Becke, J. Chem. Phys., 88(4), 2547-2553, (1988). [DOI]
"Numerical quadrature", Timothy J. Giese, Unpublished (version 10/05/2006), Ch. 2, 17-32, (2006).