HANDBOOK OF COMPUTATIONAL QUANTUM CHEMISTRY

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Quantum chemistry forms the basis of molecular modeling, a tool widely used to obtain important chemical information and visual images of molecular systems. Recent advances in computing have resulted in considerable developments in molecular modeling, and these developments have led to significant achievements in the design and synthesis of drugs and catalysts. This comprehensive text provides upper-level undergraduates and graduate students with an introduction to the implementation of quantum ideas in molecular modeling, exploring practical applications alongside theoretical explanations.
Written in a straightforward and accessible manner, this Handbook of Computational Quantum Chemistry encompasses such topics as the Hartree-Fock method; matrix SCF equations; the implementation of the closed-shell case; and an introduction to molecular integrals that extends to their implementation. Other topics and subtopics include open shells; population analysis; molecular symmetry and symmetry orbital transformations; linear multi-determinant methods; core potentials; time-dependent perturbations; density functional theory; and implementation of the Kohn-Sham equations. The text concludes with helpful suggestions for additional reading.

ASIN ‏ : ‎ 0486443078
Publisher ‏ : ‎ Dover Pubns; Illustrated edition (2 August 2005)
Language ‏ : ‎ English
Paperback ‏ : ‎ 805 pages
ISBN-10 ‏ : ‎ 9780486443072
ISBN-13 ‏ : ‎ 978-0486443072
Item Weight ‏ : ‎ 853 g
Dimensions ‏ : ‎ 16.87 x 4.29 x 21.54 cm
Net Quantity ‏ : ‎ 980.00 Grams

Reviewer: Cliente Amazon
Rating: 5.0 out of 5 stars
Title:
Review: Good binding and printing quality. Item in perfect conditions.I don’t recommend this text as a first approach to the basic topics of computational chemistry. Not because it’s remarkably difficult (it isn’t), but because I think that the amount of details on algorithms and code implementation can be best appreciated by a reader who yet feels comfortable with basic molecular electronic structure theories.

Reviewer: Robert Wells
Rating: 4.0 out of 5 stars
Title:
Review: This is a very good book that provides some computer codes (it could come in a CD or downloadable from a website though) to better understand different methods. Many other books either skip these details or rely on professional software packages to help the reader. Although the book is highly mathematical, it becomes interactive with the reader through the computer codes.

Reviewer: Jose R. Valverde Carrillo
Rating: 5.0 out of 5 stars
Title:
Review: 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.

Reviewer: Theoretiker
Rating: 5.0 out of 5 stars
Title:
Review: Sehr umfangreiches Nachschlagewerk über die computerbasierte Quantenchemie. Nicht als Nachtlektüre geeignet, da sehr stark als strukturiertes Kompendium konzipiert. Zum Nachschauen unklarer Sachverhalte bestens geeignet! Schon etwas betagter (trotz Neuauflage), aber für die nächsten zehn Jahre als Grundlage und Informationsbasis gut geeignet.

Reviewer: Brian Prascher
Rating: 5.0 out of 5 stars
Title:
Review: 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.

4.5

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