Subject: CCL:summary:basis set of DFT calculation

From: Lin Ping <[email-masked]>
Date: Mon, 28 Jul 1997 15:10:40 -0500

Dear CCLers,

two days ago, I post a queastion asking about the basis set for DFT
calculation. 

>Original question

> I am trying to run DFT calculation resently. Since the ordinary basis
> sets are optimized for ab initio calculation, I am wondering if there
> are basis sets spectially designed for DFT calculation, which will
> surely improve the result. 
> Any hints or references would be greatly appreciated.
> Replies can send to me directly, I will summarize to the list.

Thanks to those who replied to my question:
	Bill Davis <[email-masked]>
	John Waite <[email-masked]>
	Dale Andrew Braden <[email-masked]>
	WU <[email-masked]>
	Nelson H Morgon <[email-masked]>

***********************************************************************
Dr. William M. Davis      

As part of my Ph.D. thesis, I reoptimized the Stevens-Basch-Krauss ECP
basis sets for the main group elements boron to iodine.  The results
indicated that, while it is more "theoretically sound" to use a basis
set optimized for a particular method (DFT, HF etc.), the results really
do not change all that significantly.  It is much more important in DFT
to chose a good combination of exchange and correlation functionals to
improve your predictions.

************************************************************************
Dr. John Waite

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
[email-masked]

*******************************************************************
Dale Braden

Have a look at:

  http://www.emsl.pnl.gov:2080/forms/basisform.html

and look through the list for the DFT-optimized basis sets by Godbout,
et
al.  The site gives references for each basis set.

*******************************************************************
JH Wu 

The DZVP (double-zeta split-valence plus polarisation function basis)
are optimised for DFT calculation. It is used by Dgauss program
(unichem package). 

I have included a copy of DZVP basis set for C,H,N,O ... in the
attachment. From the comment lines, you can search for related 
reference. I think you can get a whole copy of it from the homepage
of unichem3.0 package. (if can't, give me a line)

*******************************************************************
NELSON HENRIQUE MORGON  

Maybe, I could help you, and you can test my basis set. 

Tell me that basis set you would like, including kind of functional.

I can model different basis set.

*******************************************************************

LIN Ping

-- 
Department of Chemistry           Phone No. : 409-862-9225
Texas A&M University              E-mail : [email-masked] 
College Station TX 77843-3255              [email-masked]
URL: http://http.tamu.edu/~p0l1112/