Subject: Summary: DFT-GIAO of Gaussian94

From: Jerry C C Chan <[email-masked]>
Date: Tue, 14 May 1996 09:19:28 +0800 (HKT)

Dear Netters,

	Some days ago I posted the following message:

>	Can anybody tell me how the DFT method combine with GIAO in
> Gaussian 94?  Is it equivalent to that from Schreckenbach and Ziegler [J. 
> Phys. Chem. 1995, 99, 606.], or Rauhut, Puyear, Wolinski and Pulay [J. 
> Phys. Chem. 1996, 100, 6310.] or else?  Any response is greatly
> appreciated and I will summarize the finding.

I would like to express my gratitude to Drs. Mori Seiji, Jim Cheeseman and
Doug Fox for calling my attention to a recent article: "A comparison of
models for calculating nuclear magnetic resonance shielding tensors", J.R.
Cheeseman, G.W. Trucks, T.A. Keith and M.J. Frisch, J. Chem. Phys, 104(14)
5497 (1996). 

After reading the paper, I have an impression that the implementation of
DFT-GIAO in Gaussian 94 is basically identical to that of Rauhut et al. 
if a pure DFT XC functional is chosen.  On the other hand, the option of
hybrid XC functionals in Gaussian 94 seems to be a novel one and I don't
know if there's any other package which allow similar option for shielding
calculation. 

Cheers,
Jerry C.C. Chan
The Chinese University of Hong Kong