Subject: CCL:G:DFT package for chemical shielding

From: George Fitzgerald <[email-masked]>
Date: Tue, 27 Feb 1996 10:02:56 +0600

Jerry, 

The UniChem package available from Cray can compute NMR chemical shifts
and shielding tensors using DFT. The method is similar to that published by 
Salahub for his 'uncoupled' approximation and uses either IGLO or LORG.  
Results from this method are generally pretty good for C; experience with
other elements is limited.

Sincerely,
George Fitzgerald

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George Fitzgerald              
Cray Research, Inc.            [email-masked]
UniChem Manager	
655E Lone Oak Dr.              1-612-683-3676
Eagan, MN 55121		       1-612-683-3099 (fax)
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