From: |
Jan Labanowski <jkl #*at*# ccl.net> |
Date: |
Mon, 24 Mar 1997 00:59:50 -0500 (EST) |
Subject: |
DGauss basis sets coversion scripts available |
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 (- at -) 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
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