Subject: Monte Carlo simulation

From: Lee Tae Bum <[email-masked]>
Date: Wed, 1 May 1996 16:55:35 +0900 (KST)

Dear CCLer,

I have the book;reviews in Computational Chemistry vol.5.
I would like to get some infomation about Monte Carlo
simulation.  Does anybody recommend the book, homepage,
or some people related this field?

                                      Truly yours,

---

From: Frederic Bellier <[email-masked]>
Date: Wed, 01 May 1996 19:32:19 +0100

-- 

	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/
________________________________________________________________________

  FAX	: int-(31)-302-537-623
  PHONE	: int-(31)-302-532-875
  EMAIL	: [email-masked]
  HOME	: http://www-nmr.chem.ruu.nl/users/frederic/frederic.html   
________________________________________________________________________

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From: Taisung Lee <[email-masked]>
Date: Wed, 1 May 1996 14:55:00 -0400 (EDT)

Hi,

   I think it's Gauge-Invariant Atomic Orbitals. Following reference 
maybe useful:

    J.D.Memory, "Quantum Theory of Magnetic Resonance Parameters" 
McGraw-Hill Series in Advanced Chemistry. (1968) pp.87

Taisung Lee

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