Subject: High Symmetry and GIAO

From: Ivan Aprahamian <ivan_at_pob.huji.ac.il>
Date: Sun, 06 Feb 2005 17:40:27 +0200

To whom may it concerned

I have run an NMR calculation on Gaussian98 using B3LYP/631G*, on a 
compound with C5V symmetry.
But the NMR results i am getting, fit a compound with Cs symmetry, although 
in the computation the full point group is C5v. The Cs symmetry is the 
Abelian subgroup - and i think for some reason this is why i am getting the 
"wrong" results.

Is there a way to bypass this problem?

thank you in advance
................................................................................... 

If you desire peace of soul and happiness, then believe;
If you would be a disciple of truth then inquire. Nietzsche
...................................................................................

Ivan Aprahamian
Department of Organic Chemistry,
The Hebrew University of Jerusalem,
Jerusalem, 91904, Israel.
Tel: ++ 972-2-6586272/258
Fax: ++ 972-2-6527547
E-mail: ivan_at_pob.huji.ac.il