From st-amant {*at*} theory.chem.uottawa.ca  Wed Nov  3 12:47:01 1993
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Date: Wed, 3 Nov 1993 11:52:33 -0500
From: st-amant /at\theory.chem.uottawa.ca (alain st-amant)
Message-Id: <9311031652.AA13232 ^at^ theory.chem.uottawa.ca>
To: apa ":at:" pop.cc.adfa.oz.au, chemistry ":at:" ccl.net
Subject: Re:  Comparison of current DFT codes?
Status: R




> Are there more capable, publicly-available packages available (perhaps not
> with such completely integrated graphics as DMol), particularly suited for
> TM-complexes?

As I had announced early last summer, we should begin freely distributing a DFT
code that I worked on in Montreal and San Francisco.  I've been swamped lately
with teaching, so I haven't been able to put in the final touches, but that
should be completed and the program made ready for distribution during the
Christmas break.  The code is very much similar to DGauss (i.e., it uses
gaussian basis sets).  Only real drawback is that model core potentials will
not be supported in the first release.  Also, the performance may not be as
great as those of the commercial codes.

I will notify this list once the program, DeFT, is ready for distribution by
either anonymous ftp or by tape (at a nominal charge to cover expenses).

Alain St-Amant
st-amant;at;theory.chem.uottawa.ca

P.S. of course, it would seem that the latest version of Gaussian has DFT
     already incorporated and is now available.