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An update of a comprehensive text, which covers all the important aspects of modern molecular electronic-structure theory – providing in-depth background material. It derives in detail important working equations of computational electronic-structure theory that readers are able to use to write a computer program. All of the existing chapters have been thoroughly updated and four new chapters have been added:
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Ab initio quantum chemistry has emerged as an important tool in chemical research and is applied to a wide variety of problems in chemistry and molecular physics. Recent developments of computational methods have enabled previously intractable chemical problems to be solved using rigorous quantum-mechanical methods.
This is the first comprehensive up-to-date and technical work to cover all the important aspects of modern molecular electronic-structure theory. Topics covered in the book include:
Molecular Electronic-Structure Theory makes extensive use of numerical examples, designed to illustrate the strengths and weaknesses of each method treated. In addition, statements about the usefulness and deficiencies of the various methods are supported by actual examples, not just model calculations. Problems and exercises are provided at the end of each chapter, complete with hints and solutions.
This book is a must for researchers in the field of quantum chemistry as well as for nonspecialists who wish to acquire a thorough understanding of ab initio molecular electronic-structure theory and its applications to problems in chemistry and physics. It is also highly recommended for the teaching of graduates and advanced undergraduates.About the Author:
Trygve Helgaker Department of Chemistry, University of Oslo, Norway
Poul Jorgensen and Jeppe Olsen Department of Chemistry, University of Aarhus, Denmark
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