L S Cederbaum et al 1990 J. Phys. B: At. Mol. Opt. Phys. 23 L747 doi:10.1088/0953-4075/23/22/003
Non-analyticity of self-consistent field approaches: failure of predicting symmetry
L S Cederbaum, F Tarantelli and P Winkler
Show affiliationsIt 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.
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Issue 22 (28 November 1990)
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Non-analyticity of self-consistent field approaches: failure of predicting symmetry
L S Cederbaum et al 1990 J. Phys. B: At. Mol. Opt. Phys. 23 L747
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