Subject: DFT software

From: [email-masked] (alain st-amant)
Date: Thu, 24 Feb 1994 15:59:57 -0500

Dear Netters,

As I mentioned a while back, I was working on some DFT code that I'd make
available to other computational chemists free of charge.  Well, it's finally
ready now.  The program, DeFT, can be obtained via ftp.  However, it is NOT
public domain software, and we'd ask you to observe the copyright and license
agreement that come with the source code.  All we ask in return is that all
improvements be sent back to me so that we can make your improvements freely
available to others.  Such contributors will of course be appropriately
recognized.

The code can basically locate local minima, locate transition states,
perform vibrational analyses, with the use of analytic first derivatives.
Sorry, no analytic second derivatives.  DeFT uses gaussian functions and
is therefore quite similar to DGauss.  Both LSDA and NLSDA calculations
can be performed.

The code can be obtained by ftp'ing theory.chem.uottawa.ca (137.122.43.156)
with the username "DeFT_ftp".  The filename is "DeFT_tarfile.Z", and it will
be there in your home directory.  However, to add an extra level of security,
and to help me keep track of how many people are using the code, a password
is required.  People can obtain the password by e-mailing the following
address:

       [email-masked]

I will try to e-mail the password back as promptly as possible (hopefully,
this should be within an hour or two, at worst, overnight if the request
is sent late in the day).  The password will remain valid for several days.

The code, documentation, and sample inputs and outputs, once tar'ed and
compressed, come out to about 800 kilobytes.

Hopefully, the code will be of use to some, and improvements can be added
by its new users.

Alain St-Amant

Department of Chemistry
University of Ottawa