L S Cederbaum et al 1990 J. Phys. B: At. Mol. Opt. Phys. 23 L747 doi:10.1088/0953-4075/23/22/003
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.
Issue 22 (28 November 1990)
L S Cederbaum et al 1990 J. Phys. B: At. Mol. Opt. Phys. 23 L747
José M M Senovilla 2000 Class. Quantum Grav. 17 2799
Thomas Nowotny and Manfred Requardt 1998 J. Phys. A: Math. Gen. 31 2447
J M Donoso et al 2005 J. Phys. A: Math. Gen. 38 9145
David S. Rupke et al. 2002 ApJ 570 588
D M Connor et al 2006 Phys. Med. Biol. 51 3283
Paola Porcari et al 2006 Phys. Med. Biol. 51 3141
César Esteban et al. 2009 ApJ 700 654
T P Flanagan 1957 J. Sci. Instrum. 34 450
S K Bhattacharya and S -I Chu 1985 J. Phys. B: At. Mol. Phys. 18 L275