Re: Comparison of current DFT codes?



 > 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.