Subject: DFT, PRACTICAL INFO

From: "E. Lewars" <[email-masked]>
Date: Tue, 2 Jul 1996 11:07:00 -0400 (EDT)

Re the recent request for books with practical info on DFT: I recommend
'Practical Strategies for Electronic Structure Calculations' by 
Warren J. Hehre; Wavefunction Inc, 18401 Von Karman, Suite 370, Irvine,
California 92715, USA  ([email-masked]), 1995.  It has many tables
comparing several DFT methods with HF and MP2, for calculating molecular
geometries, relative energies, activation energies and dipole moments.
>From this very valuable compilation it appears that of the common DFT
methods, B3LYP/6-31G* is the best.
 n There are also a couple of recent papers casting doubt on the ability
of DFT to reliably calculate transition states (e.g. elimination of HF
from C2H5F, J Am Chem Soc, ca. 1995).
Errol Lewars
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