Subject: CCL:cc-pVDZ for DFT ??

From: Wolfgang Roth <[email-masked]>
Date: Sat, 08 Jul 2000 20:29:44 +0100

Debasis Sengupta wrote:
> Can correlation consistent basis sets (such as cc-pVDZ, cc-pVTZ etc
>etc) be used with DFT?

They certainly CAN be used if they are available to your favourite ab
initio program. I assume the correct question is more like "Does it make
sense to use (Dunnings) correlation consistent basis sets in DFT
calculation?" 

To my experience they give very similar results to Poples 6-31G(d,p)
[cc-pVDZ] and 6-311G(d,p) [cc-pVTZ] concerning molecular geometry and
vibrational frequencies but lower SCF energies.

I'd like to see some more theoretically founded answer(s) ;-)

Regards
Wolfgang

==W=R==========================W=o=l=f=g=a=n=g==R=o=t=h==
                                University of Leeds
                                School of Chemistry
                                Leeds LS2 9JT
                                UK
========== http://home.germany.net/100-500777/ ==========