Subject: Re: CCL:new version of DeFT available

From: [email-masked] (Alain St-Amant)
Date: Wed, 22 Mar 1995 14:57:13 -0500

[email-masked] writes:

> Dear colleagues,
> 
> Since several days I'm using DeFT-code from Alain St-Amant, provided by a 
> colleague of mine, for some test calculations.
> Unfortunately my colleague do not know exactly , if this is the latest
> available release. He told me that his version is from Febr./March of the
> last year.
>
> So there is my question. Is this version the actual release or if not 
> where I can get a newer version.
>
> I have tried to contact Dr. St Amant directly, but since several weeks I
> do not get any response. It seems that he is very busy.

Hi,

I'd first like to apologize for taking so long to respond to so many.  Things
have really gotten a bit out of hand.

The answer to your question is that there is no substantially new version of
the DeFT program.  I am hoping to have some worthwhile new stuff by the end
of this summer to warrant the release of a new version.  This would primarily
be related to the introduction of model core potentials.

However, to simplify distribution of the code, I have decided to place the
source code in the OSC archives.  The instructions for downloading the code
are appended.  Please remember that even though it is given out free of
charge, the code is still copyrighted.

Just to very briefly remind you, DeFT is a linear combination of gaussian
type orbitals density functional program very similar to deMon or DGauss.
It only has analytic first derivatives, so geometry optimizations are
efficient, but vibrational analyses can become quite time consuming as this
must be done by finite differentiation of the analytic first derivatives.
Gradient-corrected functionals are included.  I have only included basis
sets up to fluorine since these are the only ones officially published.
Basis sets for heavier elements are freely available from Cray Research's
WWW site (we greatly appreciate their doing so).

Documentation on the methodology and the program is included.

I hope the code can be of some use to some of you, and if you have any
questions after downloading the code, feel free to e-mail me and I'll try
to get back to you as soon as my busy schedule permits :-)

Alain

p.s. thanks to Jan for doing the necessary work in setting up everything
     in the archives for me and providing the following instructions:

--------------------- instructions on retrieving ---------
There are 2 files:
   813702 Mar 21 17:27 DeFT.tar.Z
     1334 Mar 21 17:24 README

They can be retrieved using:
 
Anonymous ftp (use binary mode!):
  www.ccl.net in directory:
      /pub/chemistry/software/SOURCES/FORTRAN/DeFT

WWW:
  gopher://www.ccl.net:73/11/software/SOURCES/FORTRAN/DeFT

Gopher:
  gopher www.ccl.net 73
    software -> SOURCES -> FORTRAN -> DeFT

E-mail: send a message:
    select chemistry
    cd software/SOURCES/FORTRAN/DeFT
    limit 1.5MB
    size 60kB
    get README
    get DeFT.tar.Z
    quit
to [email-masked] and you will get about several uuencoded chunks which
you need to combine with an editor in the proper order (cutting the headers)
and then run uudecode program.

To unpack the compressed tar archive use the command (under UNIX):
    zcat DeFT.tar.Z | tar xvof -