Subject: PROBLEMS WITH DFT ETC

From: "E. Lewars" <[email-masked]>
Date: Thu, 21 Mar 1996 16:07:13 -0500 (EST)

1996 March 21

A few comments on some recent queries on the Net:
(1)  _re_ DFT and transition states: B.G. Johnson recently reported that
     "regular Kohn-Shawm DFT is a complete failure for radical H abstractions"
      (Chem Phys Lett 221, 100 (1994)). Another failure of DFT with transition
      states is reparted in S. Gronert, G. L. Merrill and S.R. Kass, J. Org.
      Chem., _60_, 488-489 (1995): DFT failed to handle the transition state for
      eliminatiion of fluoride ion from C2F5F. The ability of DFT "to elucidate
      complex reaction pathways" was questioned.
        Clearly, any one thinking of using DFT to calculate transition state
      properties or reaction barriers should take a look at these papers.
(2)   _re_ Titles of (presumably computationally oriented) papers in chemical
      journals: this isn't free or (I think) online, but it's cheap and very
      useful: QCPE publishes the QCPE current awareness profile on quantum
      chemistry, 26 issues a year; you get more than titles, as "each issue...
      represents an exhaustive computerized search of two consecutive issues
      of Chemical Abstracts."   Quantum Chemistry Program Exchange, Creative
      Arts Building 181, Indiana University, Bloomington, Indiana 47405, USA.
(3)   Final words on the very important matter of correct pronunciation:
      Berndt Hartke and Thomas Wieland haben mich fast ueberzeugt dass...oops,
      have almost convinced me that the analogy with ISOmer, MONOmer,
      POLYmer, etc. provides a compelling case for CONformer.

        Errol Lewars
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