This book is intended as a guide to the ab initio calculation of molecular structure and properties. It provides the necessary working information to enable the non-specialist to use and understand electronic structure methods and related computing technology, despite the high level of sophistication of quantum chemical methods. The initial chapters define and outline theoretical concepts, methods and computational approaches. Descriptive information and definitions of the terminology are given first; more detailed and ...
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This book is intended as a guide to the ab initio calculation of molecular structure and properties. It provides the necessary working information to enable the non-specialist to use and understand electronic structure methods and related computing technology, despite the high level of sophistication of quantum chemical methods. The initial chapters define and outline theoretical concepts, methods and computational approaches. Descriptive information and definitions of the terminology are given first; more detailed and mathematical explanations follow. These first chapters thus provide the background information needed to use the extensive literature of ab initio electronic structure theory. The next chapter first provides an overview of the technical issues relating to molecular properties, and then gives a rather detailed but general development. The latter part of this chapter is mainly intended for those first encountering the methodologies of properties determination and intending to pursue further developments. The other chapters provide reviews of calculations in the literature and assessments of factors influencing accuracy.
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Add this copy of Studies in Physical and Theoretical Chemistry: Ab to cart. $47.52, fair condition, Sold by Anybook rated 4.0 out of 5 stars, ships from Lincoln, UNITED KINGDOM, published 1988 by Elsevier.
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Seller's Description:
Volume 58. This is an ex-library book and may have the usual library/used-book markings inside. This book has hardback covers. Clean from markings. In fair condition, suitable as a study copy. No dust jacket. Please note the Image in this listing is a stock photo and may not match the covers of the actual item, 750grams, ISBN: 044443013X.
