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.

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