Introduction to Computational Chemistry

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Binding: Paperback Dewey Decimal Number: 541.0285 EAN: 9780470011874 ISBN: 0470011874 Label: Wiley Manufacturer: Wiley Number Of Items: 1 Number Of Pages: 624 Publication Date: 2006-12-13 Publisher: Wiley Studio: Wiley
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Editorial Reviews: Introduction to Computational Chemistry Second Edition provides a comprehensive account of the fundamental principles underlying different methods, ranging from classical to the sophisticated. Although comprehensive in its coverage, this textbook focuses on calculating molecular structures and (relative) energies and less on molecular properties or dynamical aspects. No prior knowledge of concepts specific to computational chemistry are assumed, but the reader will need some understanding of introductory quantum mechanics, linear algebra, and vector, differential and integral calculus.
Spotlight customer reviews: Customer Rating: Summary: Not a good book Comment: I'm a practicing quantum chemist and I own this book, Levine, Szabo, Helgaker, etc. This is by far the worst book for many reasons. First, this book is not pedagogical, you will not learn HOW anything works, just what Jensen or common knowledge says about different methods. Second, Jensen isn't a very good quantum chemist and he's flat out wrong in some places. His remarks on relativistic effects in quantum chemistry elicited a "that's f***ing b***s**t" from an expert in relativistic quantum chemistry I know. If you want to learn the basics of the methods, Levine, Szabo and Helgaker are the best, in order of difficulty, although review articles (free to academics) and lecture notes found on UGeorgia's CCC home page by David Sherrill are just as good for no cost. I have heard Cramer does a better job at the goal of this book, however, there's no point to writing these quasi-undergraduate textbooks since they aren't classroom-worthy, nor are they useful to any real researcher in the field. Because one might not care for my review, here is a review in one of the foremost journals in chemistry: Angewandte Chemie, Int. Ed., September 1999 The large and continually increasing importance of theoretical methods in the solution of chemical problems was impressively documented last year by the conferring of the Nobel price for chemistry on two extraordinary champions of this genre, John Pople and Walter Kohn. Of course, the appearance of Frank Jensen's textbook about computational chemistry could hardly have been better timed. In contrast to the numerous quantum-chemistry textbooks previously available, this book intends to cover the entire field of computational chemistry, although the main emphasis is clearly on the discussion of quantum-mechanical methods. Jensen begins with an introductory, barely 50 page chapter about empirical force field methods. As in the rest of the book, the aspects being discussed are pleasantly geared toward the requirements of the potential user. In this manner, different parameterization strategies are discussed, and popular force fields are critically examined with regard to their fields of application and are compared to each other. Additional, modern approaches such as the determination of transition structures through force field calculations or the combination of force field methods with quantum-chemical strategies are introduced. Chapters follow in which a conventional, if also state of the art, introduction to the predominant tools of quantum chemistry - the Hartree-Fock approximations, important semiempirical methods (from the H?ckel model to PM3 and SAM1_, and current methods for the inclusion of electron correlation (configuration interaction, perturbation theory, coupled cluster) - is given. These sections are sensibly supplemented by a chapter dedicated to the different basis sets and their characteristics, in which extrapolation methods such as the different Gaussian-1 and -2, CBS, or PCI-X methods are also included. A modern theoretical textbook can naturally not be without a chapter about density functional theory, so their fundamentals and popular functionals are on 15 pages concisely introduced. Somewhat more specialized sections follow about valence-bond methods, relativistic approaches, population analysis, and the calculation of molecular properties. Subsequently, an entire discusses the accuracies of the previous introduced methods, with respect to the calculation of energies, geometries, vibrational frequencies, dipole moments, and so on. Fortunately, this discussion is not limited to the ubiquitous water molecule, but rather treats several systems that are more difficult. In the last third of this work, further points important to the subject of the book are worked through, unfortunately rather disjointedly. The relationships between thermodynamic quantities or absolute rate constants and the calculation of molecular quantities are established. The relevant methods for the optimization of minima and saddle points on potential energy surfaces are discussed and the qualitative concepts of frontier orbital theory and related approaches are expounded. Finally, simulation techniques such as the Monte-Carlo method or molecular dynamics, as well as approximate methods for the inclusion of solvent effect (COSMO, PCM, etc.) are introduced. Based on the organization of the content and the elementary level of the presentation especially in the first part, this book serves as a useful accompanying text for application-oriented seminars and classes. As a rule, these cover a similar variety of subjects, and do not reduce the modeling and simulation methods to quantum chemistry. Beyond that, the efforts of the author to deliver a modern book that reflects the current state of the art are to be commended. Recent developments, such as hybrid strategies for the combination of force field and quantum-mechanical methods, the R12 approach in the calculations of electron correlation, or fast-multipole as well as pseudospectral methods for the efficient calculation of Columbic interactions are taken up in the discussion. Correspondingly up-to-date are the many useful references, which are as recent as 1998. Despite this generally positive impression, there are some naturally some details that give rise to critical comments. For example, in some places the mathematical formalisms are described in great detail, while their interpretation is neglected. This is especially striking in the discussion of the density functionals. The highly complex expressions for, for example, Vosko, Wilk, and Nusair (VWN) or Lee, Yang, and Parr (LYP) correlation functionals are reproduced in all their beauty, although the actually do not reflect the underlying physics, but rather springs from purely pragmatic considerations. This reference fails, however, so that the complicated mathematics puts one off and do not impart any increased knowledge. Similar observations can be made about both the overly demanding sections about relativistic methods and the calculation of molecular properties. Here, the level is anything but elementary, much is assumed, and the description is far too compact. It is debatable, for instance, whether the highly complex discussion of propargators methods would be at all helpful to the reader of this book. Similarly, one can ask what the use the reader can make of the barely two-page appendix on the subject of ?second quantization.? which has no recognizable connection to the rest of the text. Here, less would surely have been more. Many smaller inconsistencies also blur the picture, such as when important concepts are used without comment many pages before they are introduced (e.g. ?natural orbitals?), or are never explained in greater detail (e.g. ?gradient norm?). Many misprints have also unfortunately crept in. Apart from the omission of a factor of ?N? in the definition of electron density, these are luckily only distracting and do not invalidate the contents. In the reference section in particular, one finds many wayward spellings of the authors? names. Also conspicuous is the clear and not always professionally understandable preference for Scandinavian authors in the selection of literature references. Nevertheless, these critical comments should not obscure the fact that this book is an interesting new release. It covers the subject relevant to this area, is modern, and is over all pleasantly and understandably written. Jensen?s book will, despite the small problems, live up to the claims of being a useful introduction to the techniques of computational chemistry. It can be recommended to students of general chemistry,a s well as those scientists interested in the subject, especially in the view of its pleasantly moderate price. Wolfram Koch Gesellshaft Deutscher Chemiker Frankfurt a.M. (Germany) Customer Rating: Summary: You can not expect that much from this book Comment: Well, this book is a must-read for those who perform ab initio calculations. If you have enough quantum chemistry background, then this book is a good reference for your electronic structure calculations. However, you can not expect that you can learn HF, MPn, CC, CASSCF, CI, SE, etc., from this book. I think the reason for this book being so popular is because there is lack another one of the same introductory level. This book is not simple enough for a beginner as well as not deep enough for advanced readers. It does not discuss all the topic covered in the book in detail (maybe the capter of basis set is the only exception). This book is also lack of a chaper for calculating thermodynamic properties based on ab initio results. Anyway, this book may fill some gaps of my knowledge on ab initio calculations, but I do not enjoy reading it because it never helps to understand the principle of ab initio. For those who want to learn quantum chemistry/ab initio calc., this is absolutely NOT the one. Levine's quantum chemistry (5th) and modern quantum chemisty are the books written in much better style. For MM, TST/statistical mechanics chapters, which should be removed and leave more space for ab initio, I agree with other reviewers. Customer Rating: Summary: Worthwhile purchase Comment: Provides an excellent overview of quantum mechanical computational chemistry methods. Discusses semiempirical, wave mechanics and density functional approaches in great detail. Also goes a good job discussing basis sets, optimization methods etc. Unfortunately, much less attention is given to other computational methods such as molecular mechanics. If one desires an overview of the entire compuational chemistry field, I reccommend Molecular Modeling by Leach. If your interests lie primarily in QM methods, this book has a more complete discussion of these methods than Leach's text. Customer Rating: Summary: A nice book Comment: For a brief, general introduction to Computational Chemistry I prefer Grant & Richards', and for a deeper, detailed description of the whole filed, Leach's. Jensen is mainly oriented towards 'ab initio' methods with a touch of Molecular Mechanics. This book starts with a short introduction to Molecular Mechanics and Dynamics, and then moves on to 'ab initio' Quantum Chemistry methods, to which it is mainly devoted and where it extends in greater detail. There, it becomes an excellent and deeper introduction to all the methods of Quantum Chemistry, and gets its true value. Detailed descriptions of the different levels of theory, basis sets, density functional theory, semiempirical methods, relativistic methods, etc... make it an excellent introductory reading. Math coverage is just enough to undertand what is going on and how it will affect the computation, but not enough to help you write or design your own software. There are lots of examples along the book used to illustrate the points, and an invaluable chapter comparing the different methods, their accuracy and performance and their utility in different calculations. The book carefully avoids tying to specific software packages and keeps examples on a higher level thus maintaining its applicability and generality. This is a good book for those mainly interested in Quantum Methods, wishing to learn about them, how they work and how they are applied in practice, as well as how they are implemented and what this will cost in computability and computer time. The initial chapters on MM and MD are detailed enough to provide a starting link to the methods used for more complex molecular systems. Customer Rating: Summary: Introduction to Computational Chemistry Comment: This informative textbook from Jensen provides a comprehensive review of methods in computational chemistry. The equations are kept to a minimal level to ensure a focus on methodology, as opposed to pure math. This text would suit any higher level undergraduate theoretical course. More Reviews