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- W2051763180 abstract "Abstract The SCF-Xα Scattered-Wave method for quantum chemical calculations is investigated from the point of view of the interaction between assemblies of atoms rather than individual atoms. It is shown that each assembly can be regarded as a collection of a few coupled centra instead of many individual atomic centra when viewed from outside the assembly. This fact gives rise to a secular matrix for the system of a much smaller dimension than the conventional. The matrix elements describing the coupling between the assemblies are, however, of exactly the usual kind. Iterative and approximate methods for the solution of the secular equation are given. In these procedures one part of the system is focused at a time and selfconsistency is attained by alternating between interacting parts. The methods should be of particular value for instance when a certain region of the system is of major interest for the problem at hand. The features here described of the SCF-Xα-SW method, especially in combination with its computational rapidity, should make it suitable for a treatment of some large molecular systems. Some possible computational implementations of the theory are discussed." @default.
- W2051763180 created "2016-06-24" @default.
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- W2051763180 date "1977-02-01" @default.
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- W2051763180 title "Molecular interaction in the SCF-Xα-SW model: Contraction of the secular matrix for partitionable systems" @default.
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- W2051763180 doi "https://doi.org/10.1016/0301-0104(77)85123-9" @default.
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