From jkl ( ( at ) ) ccl.net Mon Mar 24 00:59 EST 1997
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From: Jan Labanowski <jkl -8 at 8- ccl.net>
Date: Mon, 24 Mar 1997 00:59:50 -0500 (EST)
Message-Id: <199703240559.AAA07905(-(at)-)krakow.ccl.net>
To: chemistry ( ( at ) ) www.ccl.net
Subject: DGauss basis sets coversion scripts available
Cc: jkl[ AT ]ccl.net



Dear Netters,

I wrote two small perl scripts which convert basis set format from the
one used by DGauss (a DFT code which is often a part of UNICHEM
and currently distributed by Oxford Molecular - http://www.oxmol.com)
to the one used by deMon (a DFT code coming from Prof. Salahub group
at Universite de Montreal - http://www.cerca.umontreal.ca/science/chimie.html).

The scripts are available in CCL archives in:
http://www.ccl.net/cca/software/PERL/basis/dg2dm.html
or
ftp://www.ccl.net/pub/chemistry/software/PERL/basis
or
get them via e-mail by sending a message:
  select chemistry
  cd software/PERL/basis
  get *
  quit
to MAILSERV -x- at -x- www.ccl.net


By the way... In ancient times, when UNICHEM was a part of Cray Reseach, Inc.,
the DGauss basis sets were available on the Web page. Of course, I grabbed
them immediately, and have my private copy. Then, obviously, they
disappeared. Of course, they have this copyright notice, so do not ask me
for a copy -- I cannot distribute them. These sets were specifically 
optimized for DFT. While the portion related to lighter elements was
published [N. Godbout, D. R. Salahub, J. Andzelm, and E. Wimmer, Can. J. Chem.
 70,560 (1992)], and therefore they are in public domain (you can get them
from CCL archives as a part of DeFT program by Alain St-Amant),
the sets for heavier elements are still used "under the table", so to speak.
Any chance that someone can give me a permission to put them in the archives
of CCL (I can reformat them and change the notices, if this is a problem) or
maybe owners of DGauss would be kind to put them on the net?
I understand that they are an asset, but they are already out there, and what
is done, is done... 

Jan Labanowski
jkl $#at#$ ccl.net