CCL Home Preclinical Pharmacokinetics Service
APREDICA -- Preclinical Service: ADME, Toxicity, Pharmacokinetics
Up Directory CCL March 31, 1997 [006]
Previous Message Month index Next day

From:  Jan Labanowski <jkl -AatT->
Date:  Mon, 31 Mar 1997 12:57:18 -0500 (EST)
Subject:  DGauss basis sets now available on the net

Dear CCL,

I want to thank Dr. George Fitzgerald and Oxford Molecular Group
( 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:
   in UK

I was also given permission to mirror them in CCL archives:
or you can get there via

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

The perl scripts are provided to convert these basis sets to other formats:
For version 3.0:
and for version 4.0:

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:
but at some point (when the damned things start to work as we want them!!!)
we will open our new site:

Thank you for you attention...

Jan Labanowski
Ohio Supercomputer Center
jkl <-at->

Similar Messages
07/28/1997:  CCL:summary:basis set of DFT calculation
03/24/1997:  DGauss basis sets coversion scripts available
11/26/1995:  Combinning Different Basis Sets.
03/21/1997:  CCL Administrator speaking
05/17/1999:  ab initio basis sets
08/28/1995:  Re: CCL:G:News and woos from coordinator
08/14/1995:  Re: CCL:CCL changes address
12/07/1993:  Zinc Basis Sets - Summary (edited)
08/11/1995:  CCL changes address
05/27/1998:  Re: summary: molecular builder

Raw Message Text