A multicenter numerical integration scheme for polyatomic molecules
- 15 February 1988
- journal article
- conference paper
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 88 (4) , 2547-2553
- https://doi.org/10.1063/1.454033
Abstract
We propose a simple scheme for decomposition of molecular functions into single-center components. The problem of three-dimensional integration in molecular systems thus reduces to a sum of one-center, atomic-like integrations which are treated using standard numerical techniques in spherical polar coordinates. The resulting method is tested on representative diatomic and polyatomic systems for which we obtain five- or six-figure accuracy using a few thousand integration points per atom.Keywords
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