Subject: NMR calculations

From: dengolovanov <dengolovanov<<at>>pisem.net>
Date: Tue, 19 Aug 2003 14:51:58 +0400

Dear CCL's
Presently I'm trying to calculate NICS value for my molecules.
1. Which parameter should I use: Isotropic or Anisotropic magnetic
shielding at point?
2. I should use magnetic shielding for dummy atom with respect to H1
TMS chemical shifts or ...?

Thank's in advance

-- 
Best regards,
 Denis G. Golovanov                         mailto:dengolovanov<<at>>pisem.net