Customer Reviews

Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory

5 star:		(14)
4 star:		(7)
3 star:		(0)
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If you are someone just trying to learn computational chemistry and if you have some background from Quantum Mechanics this book is for you. It starts with 2 chapters of review of quantum mechanics including matrix notations,spin operators,many electron wf etc.If you have not seen these subjects in quantum mechanics you will probably cannot follow the subject.(If you do not have a background you can learn necessary quantum chemistry from Pilar's book) The most important chapter is the 3rd one- Hartree Fock which explains how does a HF calculation operate.Writers just take He+ & H2 and show how is the calcuation done.You can learn what is electron density, exchange correlation and any other basic terms from this chapter. The next chapters are configuration interaction,pair theories , many body perturbation theory and Green's function. The chapter with perturbation theory is really good and explains most of the core of the subject. This book is always takes as a holy book because it is one of the first qc books that tries to examplify what do the computer programs calculate in such long periods. It compares the methods their efficiencies in determining geometries,energies,etc. If you have a backgorund and want to learn qc you should start from here.Another book in the same level that I can recommend is the Lecture Notes In Quantum Chemistry (Ed.Roos). If you do not know anything about computational chemistry probably the first book you have to read is Jensen. It becomes really annoying if you do not have any background when reading this book and learn nothing but you have to start somewhere and after you get familiar with the terminology you can circle around jensen-pilar-szabo-roos learn subject and feel confident to apply the methods. If you do not want to learn the background but just methods and learn how can you calculate geometry, transition states, etc just the way to apply computational methods to chemistry than my recommendation is to read jensen than two books of Hehre "A laboratory book of Computational Chemistry" and "The Molecular Modeling Workbook for Organic Chemistry" which the later two are only available at wavefun.com. . Returning back to the subject of the review, some can say that this book gives just ancient methods and does not explain how can someone learn how to compute chemistry in 24 hours.I am sorry that any branch related with quantum cannot have an idiot's guide because it needs a deeper understanding. I think people cannot use the qc methods in their jobs without understanding how can they calculate H2 at first.

My first contact with this book happened while following a quantum chemistry course during my graduate studies in Italy. The edition was that published in 1982 by Mc Graw-Hill (1-st edition). At that time this was a hard subject to master but this book helped me a lot in clarifying many abstract quantum mechanical concepts during the preapration of my final examination. After several years I saw in a bookshop the paperback edition published by Dover and I bought it immediately. After re-opening it after so many years, I realized how good and well written this book was, especially its introduction of the Hartree-Fock method and the mathematical derivation of the Roothan-Hall equations. In my opinion, chapter 3 remains the best ever introduction on the HF-MO theory. The remaining chapters are, nowaday, a bit outdated but some useful appendices have been added. Considering both its content and price, I give it five stars.

I found this treatise on quantum chemistry very useful as some of the generic physical chemistry texts like McQuarrie and Atkins do not cover more advanced topics. The presentation on perturbation theory and self-consistent field are very detailed and clear. This book can serve as a supplement to the basic texts. The treatment on Green functions are somewhat more obscure but is one of the better coverage among other texts. Inorganic students will also find this book useful in explaining the underlying quantum principles of chemical bonding and eletronic structure. Highly recommended.

This text introduces one to the fundamentals of quantum chemistry. It covers the self-consistent field, perturbation, coupled cluster, and Green's functions theories. The perturbation theory and SCF chapters are very good, but the coupled cluster is very poor. I cannot recommend Green's functions as I have not read it. For the price, an excellent book for the aspiring quantum chemist. Includes the Fortran source code for an SCF program.

This book is an important step in any Physical Chemistry student's preparation.
It covers the Hartree-Fock theory in detail and it focuses on post HF methods, like CI, MCSCF, CC. Particular attention is paied to Many-Body Moller-Plesset theory. The concepts are clear enough to be fastly understood.
However this book does not focuses enough on some important arguments, like the spin adaptation of wavefunctions and punctual symmetry.

So if you want to do computational quantum chemistry and you know your quantum mechanics already, this is the best book for you. If you are an amateur, try getting Levine or Atkins first, since they spend a lot more time on the math steps and make the material more transparent.

This is the gold standard for anyone who needs to learn CI and electronic perturbation theory at the abstract level. Most computational chemists will need to look at Jensen's book or others (maybe the above for basics) to get a better sense of application based explanations.

With the maturing of coupled-cluster theory, this book is now even more dated and should be used only as an introductory text for graduate chemistry courses.

By the way, "INSIGHTFUL! A FINE REVISION TEXT" is either referring to another book or this person has no idea what they are talking about. There is no kinetics or spectroscopy in this book and as it is about ELECTRONIC STRUCTURE, there is no coverage of any dynamics, be they adiabatic or non-adiabatic, electronic or nuclear.

I would like to add that "Molecular Electronic Structure Theory" by Helgaker, Olsen and Jorgenson, is far and away the best book of its kind available anywhere. It has the rigorous introduction to second quantization, Hartree-Fock, CI, CC, and PT, plus has all the modern methods, as well as calibrations. The problem is that it costs $400. Buy Szabo, but if you're serious, check out the afforementioned text from your university library.

I have the first edition of this book, purchased many years ago. It is an excellent introduction to the basic quantum chemical methods. The problems are well matched to the level of the text. The best way to use this book is as an introduction to the source papers.

For the most part, the primary papers in this field are well written. So read the chapter on Hartree-Fock theory, and then go ahead and read the references at the end of the chapter for the original sources. If you understood the chapter, the papers won't go over your head and will actually be quite fascinating. The only exception to this rule is that GUGA based configuration interaction approaches do require some group theory beyond what is covered in this text. Well worth the price.

I'm a first year graduate student in Computational Quantum Chemistry and I found that this was a decent text. My only big problem with it (and why I only give it a four) is that it has a tendency to be a bit vague in the mathmatical formulisms. It does have a appendix on molecular intergral evaluation, but I would prefere to see that as part of the text, instead of an afterthought. Other than that, it goes into detail the entire Hartree-Fock method, including how many basis sets are put together. Just for that alone I would recommend it.

This book is wonderful for people (like me) who had no clear idea about equations behind Hartree Fock or CCSD methods. The book is well detailed and illustrated by simple (rather simple) examples. I did the major part of exercices and I did not find a lot of mistakes: some differencies in numerical calculations sometimes. However, the problem is that some exercises are long enough to solve and this tends to stop the reader during his reading. A second point is that the Hartree Fock method is fully explained but other methods and in particular those developped in the last chapters are less detailed. Obviously this is an introduction to quantum chemistry but ... Anyway I think this book deserves its 4 stars and even more (4.5 stars). Although this book is a little old now (10 year old) it remains one of the best introduction to modern quantum chemistry and provides the reader with a general picture of problems that arise in this chemical physics field of research. This book also provides the reader with a number of references to enable further readings which is noticeable.

This is so far the best book written about Hartree-Fock Theory. It provides all the mathematical background of vectors, matrices and operators, necessary for the development of the theory. Then it presents the theory in a very satifactory (detailed) way. If you want to learn the Hartree-Fock theory, to the level that allows you to understand what the standard computational quantum chemical packages do, then you shoud read this book.