Efficient Multipole Expansion: Choice of Order and Density Par- titioning Techniques
نویسندگان
چکیده
Two approaches to improve the convergence of the multipole series were considered 1) an increase in the order of the expansion; 2) decomposition of the molecular charge density into smaller distributions. New decompositions of the molecular electronic density and a computational procedure to generate high-order moments are presented. The accuracy and timing of test calculations on the H2O ... H2O system are given and suggestions are made for optimizing the choice of an expansion for more general systems.
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