From jkl &$at$& ccl.net Mon Mar 31 12:57 EST 1997 Received: from krakow.ccl.net for jkl -AatT- ccl.net by bedrock.ccl.net (8.8.3/950822.1) id MAA09593; Mon, 31 Mar 1997 12:57:19 -0500 (EST) Received: for jkl $#at#$ ccl.net by krakow.ccl.net (8.8.3/920428.1525) id MAA12481; Mon, 31 Mar 1997 12:57:18 -0500 (EST) From: Jan Labanowski Date: Mon, 31 Mar 1997 12:57:18 -0500 (EST) Message-Id: <199703311757.MAA12481 "at@at" krakow.ccl.net> To: jkl %-% at %-% ccl.net Subject: DGauss basis sets now available on the net Cc: jkl $#at#$ ccl.net Dear CCL, I want to thank Dr. George Fitzgerald and Oxford Molecular Group (http://www.oxmol.com/) for a very needed contribution to our community, namely, the DGauss basis sets. These contracted gaussian sets were optimized for DFT calculations and include elements up to Xe. They also include the auxilliary fitting uncontracted gaussian sets for these programs which use them. The latest version of the basis sets for DGauss version 4.0 is available from Oxford Molecular ftp servers: in US: ftp://ftp.oxmol.com/pub/UniChem/UniChem_basis in UK ftp://ftp.oxmol.co.uk/pub/UniChem/UniChem_basis I was also given permission to mirror them in CCL archives: http://www.ccl.net/cca/data/basis-sets/DGauss/dgauss-basis.html or you can get there via ftp://www.ccl.net/pub/chemistry/data/basis-sets/DGauss/ There is also an older version (for DGauss 3.0 and older) in the CCL archives (which contains XC auxilliary fitting sets) in the same directory. The perl scripts are provided to convert these basis sets to other formats: For version 3.0: http://www.ccl.net/cca/software/PERL/basis/DG3_to_deMon/dg2dm.html and for version 4.0: http://www.ccl.net/cca/software/PERL/basis/DG4_to_deMon/dgn2dm.html Again, I put a plug for CCL. Please contribute chemistry related material (software, data, overviews, course materials, etc., etc.) to CCL -- I can mirror your files on our Web server, and also have files on the ftp site. Please contact me for more information (and do not be impatient if you need to wait for a few days for an answer -- but I am catching up usually {;-)}. We are still running old site: http://www.ccl.net/chemistry.html but at some point (when the damned things start to work as we want them!!!) we will open our new site: http://www.ccl.net/ Thank you for you attention... Jan Labanowski Ohio Supercomputer Center jkl <-at-> ccl.net