CCL:summary:basis set of DFT calculation

[Lin Ping <plin ^at^ chemvx.tamu.edu>]

 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 <bdavis ^at^ YorkU.CA>
 	John Waite <chem8 ^at^ york.ac.uk>
 	Dale Andrew Braden <genghis ^at^ darkwing.uoregon.edu>
 	WU <wujih ^at^ gamma.uta.edu>
 	Nelson H Morgon <nelson ^at^ IQM.Unicamp.BR>
 ***********************************************************************
 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
 jkl ^at^ ccl.net
 *******************************************************************
 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 : plin ^at^ chemvx.tamu.edu
 College Station TX 77843-3255              plin ^at^ warbird.chem.tamu.edu
 URL: http://http.tamu.edu/~p0l1112/