Subject: CCL:SUMMARY ab initio methods

From: [email-masked] (Rodolphe Pollet)
Date: Thu, 30 Aug 2001 14:29:29 +0200 (FRA Ete)

Dear CCLers,

Many thanks for replies to my question :
"I am looking for a single reference, such as a review article or a book, 
about the ab initio methods MRCI, CASPT2, AQCC, ...
These ones are indeed not covered in the Szabo&Ostlund."
Here is the list of answers that i received.

Rodolphe Pollet 
---
I would recommend Trygve Helgaker, Poul Jorgensen and Jeppe Olsen's book
"Molecular Electronic-Structure Theory", ISBN 0471967556. It's a rather
massive and detailed treatment of different ab initio methods.

(Olli Lehtonen)
---
A superb book is "Molecular Electronic-Structure Theory" by T.  Helgaker,
P. Jorgensen and J. Olsen (John Wiley & Sons Ltd, Chichester, 2000, ISBN
0-471-96755-6).

If you are looking for reviews on applications of CASPT2, you may find the
following useful:

M. Merchan, L. Serrano-Andres, M. P. Fuelscher and B. O. Roos,
"Multiconfigurational Perturbation Theory Applied to Excited States of
Organic Compounds", in "Recent Advances in Multireference Methods", ed. K.
Hirao, World Scientific Publishing Company, Amsterdam, The Netherlands,
1998.

B. Roos, "Theoretical studies of electronically excited states of
molecular systems using multiconfigurational perturbation theory",
Acc. Chem. Res., 32, 137-144, 1999.

(Chris Page)
---
You may want to look the text by Knowles and Werner
available at

         http://www.fz-juelich.de/nic-series/Volume3/Volume3.html

Ab Initio Methods for Electron Correlation in Molecules
Peter Knowles, University of Birmingham, United Kingdom
Martin Schutz, Hans-Joachim Werner, Universitat Stuttgar

(Pedro)
---
try
http://www.fz-juelich.de/nic-series/
Ab Initio Methods for Electron Correlation in
Molecules
Peter Knowles, Martin Schutz, and Hans-Joachim Werner
published in
Modern Methods and Algorithms of Quantum Chemistry,
Proceedings, Second Edition, J. Grotendorst (Ed.),
John von Neumann Institute for Computing, Julich,
NIC Series

(Qadir)
___
I know it's not quite what you are looking for (I've never found a book
that covered all those methods together), but one great book is
Molecular Electronic-Structure Theory by Trygve Helgaker, Poul
Jorgenson, and Jeppe Olsen (authors of the DALTON ab initio package).

This work fills the gap between Szabo and Ostlund and modern ES Theory. 
It is strictly ab initio (no DFT) and covers via second quantization, in
amazing depth: HF, CI, MCSCF, Coupled-Cluster Theory (especially), and
Perturbation theories.

It doesn't really cover MRCI in depth, but covering MCSCF and CI
essentially gets you that, and I don't think AQCC is in it.  It also
doesn't cover relativistic models and makes no mention of ECP basis
sets, as well.  But, it contains a vast amount of information in its
900+ pages of materia, including many comparisons between the models.

This book costs an arm and a leg (approx. US$300), but is worth that
cost.

(Matt Thompson)
___
Try

"Computational chemistry", by David Young, Wiley, 2001

"Quantum chemistry" by I. N. Levine, Prentice Hall, Fifth Ed., Prentice hall,
2000--chapters 15-17, very good introductions, with refs.

(EL)