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Title: Introduction to Computational Chemistry by Frank Jensen ISBN: 0-471-98425-6 Publisher: John Wiley & Sons Pub. Date: 09 December, 1998 Format: Paperback Volumes: 1 List Price(USD): $70.00 |
Average Customer Rating: 3.75 (4 reviews)
Rating: 2
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.
Rating: 5
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.
Rating: 4
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.
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Title: Essentials of Computational Chemistry : Theories and Models by Christopher J. Cramer ISBN: 0471485527 Publisher: John Wiley & Sons Pub. Date: 27 April, 2002 List Price(USD): $60.00 |
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Title: Molecular Modelling: Principles and Applications (2nd Edition) by Andrew R. Leach ISBN: 0582382106 Publisher: Prentice Hall Pub. Date: 30 March, 2001 List Price(USD): $86.00 |
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Title: Modern Quantum Chemistry : Introduction to Advanced Electronic Structure Theory by Attila Szabo, Neil S. Ostlund ISBN: 0486691861 Publisher: Dover Publications Pub. Date: 02 July, 1996 List Price(USD): $17.95 |
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Title: Computational Chemistry : A Practical Guide for Applying Techniques to Real World Problems by David Young ISBN: 0471333689 Publisher: Wiley-Interscience Pub. Date: 16 February, 2001 List Price(USD): $89.95 |
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Title: A Chemist's Guide to Density Functional Theory, 2nd Edition by Wolfram Koch, Max C. Holthausen ISBN: 3527303723 Publisher: Wiley-VCH Pub. Date: 11 July, 2001 List Price(USD): $89.95 |
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