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.
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Research Article| February 15 1988
A multicenter numerical integration scheme for polyatomic molecules
A. D. Becke; A multicenter numerical integration scheme for polyatomic molecules. J. Chem. Phys. 15 February 1988; 88 (4): 2547–2553. https://doi.org/10.1063/1.454033
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