DOI: 10.1063/1.454033 ISSN:
A multicenter numerical integration scheme for polyatomic molecules
A. D. Becke- Physical and Theoretical Chemistry
- General Physics and Astronomy
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.