Re: CCL:DFT questions

["Nathaniel (noj) Malcolm" <mbdtsnm()at()mchhpf.ch.man.ac.uk>]

 Wolfram,
 	regarding your second two questions i highly reccomed you take
 a look at :
 (1)   TI: On the application of the Kohn-Sham theory to the calculation of
           potential energy curves
       AU: Moscardo_F, PerezJimenez_AJ, SanchoGarcia_JC, SanFabian_E
       JN: CHEMICAL PHYSICS LETTERS, 1998, Vol.288, No.2-4, pp.418-422
 This shows several examples of the failure of the single-determinant
 KS results for simple reactions. ( generally they occur in
 intermediate regions on the PES, UKS being OK at equilibrium and at
 dissociation).  It also shows striking similarities between the
 RHF vs. UHf and RKS vs. UKS curves,
 noj
 --
 Dr. Noj Malcolm
 Theory Group,
 Dept. of Chemistry,
 University of Manchester,
 Oxford Road,
 Manchester.
 M13 9PL
 e-mail noj.malcolm()at()man.ac.uk