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- W2170241210 abstract "The theoretical justification of the model potential method is studied in some detail. The correct equations within the framework of Roothaan's open-shell scheme are derived and the approximations necessary to get a workable method are discussed. Analysis of the local part of the model potential suggests a new analytical form for it. The new expression is theoretically more consistent than the original one, and it can be determined in a more straightforward way. A basis set approximation, which is particularly suitable for approximate evaluation of two-electron integrals when only valence orbitals are involved, is discussed and tested with encouraging results. The ideas are tested on the Fe and I atoms." @default.
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- W2170241210 date "1978-11-01" @default.
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- W2170241210 title "Some aspects of the model potential method" @default.
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- W2170241210 doi "https://doi.org/10.1002/qua.560140509" @default.
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