Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
88 (1988), S. 2547-2553
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.454033
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