From:	Lin Ping <plin # - at - # chemvx.tamu.edu>
Date:	Mon, 28 Jul 1997 15:16:31 -0500
Subject:	CCL:summary:basis set of DFT calculation

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.

Here is another response from Dr. Georg Schreckenbach.
*****************************************************
schrecke { *at * } t12.lanl.gov (Georg Schreckenbach)


the ADF code is a pure DFT code. It uses Slater type orbitals (STO) as
basis functions, and all their basis functions where optimized by the
ADF people a long time ago using DFT calculations on atoms. Btw., ADF
stands for "Amsterdam Density Functional", and you'll find them at
http://tc.chem.vu.nl/SCM or adf ^at^
chem.vu.nl

*****************************************************
Many thanks for your help.

Ping LIN

--
Department of Chemistry           Phone No. : 409-862-9225
Texas A&M University              E-mail : plin-0at0-chemvx.tamu.edu
College Station TX 77843-3255              plin ( ( at ) ) warbird.chem.tamu.edu
URL: http://http.tamu.edu/~p0l1112/


Similar Messages
07/25/1997:  CCL:basis set of DFT calculation
07/28/1997:  CCL:summary:basis set of DFT calculation
05/05/1997:  PES Calculation
05/05/1997:  Re: CCL:PES Calculation
10/04/1994:  EPR Summary
03/04/1991:  Basis sets intro. Part 1/3
12/10/1995:  basis stes
03/13/1992:  burning time on supercomputers
05/01/1997:  calculation of chemical shifts (summary)
11/26/1995:  Combinning Different Basis Sets.


Raw Message Text