Subject: Re: CCL:DFT questions

From: "Nathaniel (noj) Malcolm" <[email-masked]>
Date: Mon, 24 Aug 1998 10:21:44 +0100

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

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