Customer Reviews

Handbook of Computational Quantum Chemistry (Dover Books on Chemistry)

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David Cook's book, pun-fully referred to as the 'Cook-book', is a very easy to read exposition through the inner workings of computational chemistry. Cook covers all the major topics from general Hartree-Fock theory through more exotic methods such as Moeller-Plesset perturbation and coupled-cluster theories and their implementation in Fortran (some C). Next to the theoretical models, the Cook-book cooks up a rudementary integral evaluation program and offers tips and pseudo-code for integral storage and handling. If you are new to coding, this book also interjects appendices throughout detailing ways of housekeeping computer code and creating internal documentation on different subroutines with external open-source programs. Overall, this is a must-have for any computational chemist whether they code or not simply as a reference of the coding details of modern theoretical models. For the price, you couldn't hope to find a better reference.

This is an excellent reference cookbook in Computational Quantum Chemistry. It is a pity the author has now retired because it would be great to see further editions expanding on more modern topics. Even if that means adding even more pages to it. Let's hope someone can take over from it.

The book is a *must have* for anybody working in Theoretical Computational Quantum Chemistry. The book describes most methods in enough detail that you would be able to implement them yourself if you were so tempted. So, its theoretical coverage is excellent, and to top it all it is highly readable.

Now, before buying it, you must know what it tries to achieve: in real world CQC, you should not just limit yourself to trodden paths, since they are often of limited application to modern world challenges; this means that quite often you will need to modify exiting software to tweak it or add that small bit of extra functionality that you need. This is what the book is about: describing the inner working of current methods and enabling you to further the status of the field.

So, if you are looking for a newbie end-user recipe book on how to run your calculations using a software package, or looking for quick and dirty rules of thumb on which method to use for a given problem, then this is not your book. It is for serious professionals, not new starters. In that case I would rather recommend either Martin's Electronic Structure (if you're on physics) or even, better yet, Young's Computational Chemistry (which does an excellent work as an "executive review" for newbies or newcomers to the field).

OTOH, if you are really serious about professional Computational Quantum Chemistry, then this is certainly a must have book for you. It covers theory and implementation of all major algorithms, will teach you how to become a professional scientific programmer (something largely missing today -sigh) and will offer you recipes to implement the code in Ratfor, a derivative of Fortran that is independent of version/standard, that is structured and that can easily be converted to any other modern language.

Good theory, good code, good advice on programming and application... what else could you want? The code is downloadable from the author's web page, is very well written and documented and works. The only thing you might possibly notice is one missing element mentioned in passing on a tiny sentence in the book: a GNU derivative version of the latest Public Domain release of Gaussian by John Pople that might help you better understand how the old, humongous, monstruous code used in traditional packages works in real life.

Since you can now get full source code access to similar legacy packages -like GAMESS-US- and modern advanced packages -like NWchem or MPQC- and even modern DFT tools -like SIESTA, OCTOPUS or ABINIT- that is not a major loss except for nostalgics and history. It is still a shame: any google search for that ancient public domain code will show how access to the public work of a Nobel Prize has been totally lost to the public (and even scientists) due to greedy commercial interests.

I have much experence writing books, and I have found that all other subjects are boring, and computational quantum chemestry was intullectually stimulating. You will be entralled and involved in the book from the time that you pick it up. It is also a great resource for all of the colledge student planning to study this and are currently. I highly reccomend this book to anyone else who feels that their life just isn't complete.