CCL: Condensed Fukui Functions



 Sent to CCL by: Sengen Sun [sengensun**yahoo.com]
 There are some limitations of any FMO-derived
 parameters no matter how you make them mathematically.
 There are surely useful patterns between the
 reactivity and FMOs or their derived indexes. But
 these patterns like empirical rules do not have a
 definite generality, and fail from time to time as
 pointed by authors such as Hehre & Dewar (as I
 remember).
 Therefore, there is no cure in some cases. Any
 FMO-derived parameters may not be used to make any
 firm conclusions that cannot be experimentally
 verfified.
 Sengen
 -----------------------------------------
 > From:  b wafaa <wafaab2- -yahoo.fr>
 Date:  Mon, 10 Oct 2005 14:51:37 +0200 (CEST)
 Subject:  CCL: Condensed Fukui Functions
 Sent to CCL by: b wafaa [wafaab2=yahoo.fr]
 --0-1144409699-1128948697=:17669
 Content-Type: text/plain; charset=iso-8859-1
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 Dear CCLers,
 We have some problems in the prediction of reactivity
 when we calculate condensed
 Fukui functions with the finite difference
 approximation using N, N-1 and N+1
 systems.
 In your opinion, what is the best method for the
 calculation of these indexes ?
 Which population analysis do you suggest ?
 Sincerely
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