CCL: W:CCL: Re: NMR calculation

 Sent to CCL by: "David John Giesen" [david.giesen]^[]
 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 []
 > --Replace strange characters with the "at" sign to recover email
 > 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
 > ________________________________________________________________________
 > Research Scholar,
 > School of Chemistry,
 > Bharathidasan University,
 > TamilNadu, INDIA