Subject: CCL:Re: CCL:gauge including atomic orbital

From: Steven Creve <[email-masked]>
Date: Thu, 2 May 1996 10:01:28 +0100 (NFT)

On Wed, 1 May 1996, Frederic Bellier wrote:
Hi,
Initially, the GIAO's were called Gauge-Invariant-Atomic-Orbitals. Which 
means that the usual AO's are multiplied by a gauge-factor, hence 
providing gauge-invariant magnetic properties. However, the GIAO's 
themselves are NOT invariant upon the gauge-changes! That is the reason 
why now they are rather called Gauge-Including-AO. 

The method was introduced by Ditchfield:

Ditchfield, R., Mol. Phys. 1974, 27, 789

> --
>
> 	Hello dear CCLer,,
> 
> 	In the review Progress in Nuclear Magnetic Resonance Spectroscopy 27
> (1995) 325-443 is the article: "Chemical shifts in proteins come of age"
> from Laszlo Szilagyi.
> 	In this article is mentioned, to compute NMR chemical shift, the
> ab-initio method called GIAO who stand for gauge including atomic
> orbital (I think).
> 	Does someone can tell me what means gauge including atomic orbital in
> just few lines? I know how works ab-initio calculations so it's just the
> acronym "gauge including..." which is not clear for me. 
> 
> 	Thank you for your help.
> 	Kind regards.
> 					Frederic.
> ________________________________________________________________________
> 
> M. Mr. BELLIER Frederic		
> UTRECHT, University of		BIJVOET CENTER FOR BIOMOLECULAR RESEARCH
> Padualaan 8, 3584 CH  Utrecht	DEPARTMENT OF NMR SPECTROSCOPY
> THE NETHERLANDS.		http://www-nmr.chem.ruu.nl/
> ________________________________________________________________________
> 
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Steven Creve                       [email-masked]
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