From owner-chemistry@ccl.net Sat Oct  1 00:59:01 2005
From: "David John Giesen david.giesen * kodak.com" <owner-chemistry{:}server.ccl.net>
To: CCL
Subject: CCL: W:CCL: Re: NMR calculation
Message-Id: <-29443-050930090552-27026-yI0dLAEWB1547raPCllZ+Q{:}server.ccl.net>
X-Original-From: "David John Giesen" <david.giesen---kodak.com>


Sent to CCL by: "David John Giesen" [david.giesen]^[kodak.com]
Hi -

If you are interested in 13C NMR shifts, you may find the paper below to 
be interesting.

Giesen, D. J., Zumbulyadis, N.; A Hybrid Quantum Mechanical and Empirical 
Model for the Prediction of Isotropic 13C Shielding Constants of Organic 
Molecules; Phys. Chem. Chem. Phys. 4, 5498 (2002).

It shows how to obtain useful NMR results from B3LYP calculations with 
small basis sets, and also compares the performance of HF, MP2 and several 
DFT methods using a variety of basis sets.

Dave Giesen


> 
> Sent to CCL by: Dhurairaj Senthilnathan [zenthil03:-:yahoo.co.in]
> 
> --Replace strange characters with the "at" sign to recover email 
address--.
> 
> dear sir,
>      i wand to calculate NMR for organic moleculesin
> computationaly. which is the best theoretical way to
> calculate NMR for organic molecule. please replay me
>   regards 
> senthilnathan
> 
> ________________________________________________________________________
> 
> Mr.D.SENTHILNATHAN ,
> Research Scholar, 
> School of Chemistry, 
> Bharathidasan University, 
> TIRUCHIRAPPALLI - 620 024, 
> TamilNadu, INDIA 
>