Subject: Re: CCL:basis set of DFT calculation

From: Bill Davis <[email-masked]>
Date: Fri, 25 Jul 1997 21:30:53 -0400 (EDT)

Ping:

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.

I hope this helps!

Regards,

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Dr. William M. Davis			Phone:  (416) 736-2100 ext. 77767
Dept. Of Chemistry			Fax:    (416) 736-5936
York University				Email:  [email-masked]
4700 Keele St.
North York, Ontario CANADA
M3J 1P3
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