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- W2044802315 abstract "It is found that the Fock operator is not necessarily dilatation analytic in symmetry changing situations. This leads to an unreliability of self-consistent fields to predict symmetry (e.g., the correct point group of a molecule). The analysis shows that the non-analyticity is particularly relevant for open-shell systems. Possibilities to circumvent these difficulties are briefly mentioned. The discussion applies also to the complex rotation method." @default.
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- W2044802315 date "1990-11-28" @default.
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- W2044802315 title "Non-analyticity of self-consistent field approaches: failure of predicting symmetry" @default.
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- W2044802315 doi "https://doi.org/10.1088/0953-4075/23/22/003" @default.
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