*From*: rodolphe.pollet #*at*# lct.jussieu.fr (Rodolphe Pollet)*Subject*: CCL:SUMMARY ab initio methods*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)