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# ๐ Molecular Electronic-Structure Theory (Part 2) by Helgaker T., Jorgensen P., Olsen J. โ epub download

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Ab initio quantum chemistry has emerged as an important tool in chemical research and is appliced 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:* Second quantization with spin adaptation* Gaussian basis sets and molecular-integral evaluation* Hartree-Fock theory* Configuration-interaction and multi-configurational self-consistent theory* Coupled-cluster theory for ground and excited states* Perturbation theory for single- and multi-configurational states* Linear-scaling techniques and the fast multipole method* Explicity correlated wave functions* Basis-set convergence and extrapolation* Calibration and benchmarking of computational methods, with applications to moelcular equilibrium structure, atomization energies and reaction enthalpies.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 book:

## About file:

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- Volume info:
**Part 2** - Author:
**Helgaker T., Jorgensen P., Olsen J.** - Year:
**2000** - Language:
**English** - ISBN:

- File size:
**4 446 621** - Format:
**djvu**

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Ab initio quantum chemistry has emerged as an important tool in chemical research and is appliced to a wide variety of problems in chemistry and molecular physics. Recent developments of computational methods have enabled previously intractable chemical p...

T. Ziegler: A Chronicle About the Development of Electronic Structure Theories for Transition Metal Complexes.- J. Linderberg: Orbital Models and Electronic Structure Theory.- J.S. and J.E. Avery: Sturmians and Generalized Sturmians in Quantum Theory.- B....

The field of relativistic electronic structure theory is generally not part of theoretical chemistry education, and is therefore not covered in most quantum chemistry textbooks. This is due to the fact that only in the last two decades have we learned abo...

The first volume of this two part series is concerned with the fundamental aspects of relativistic quantum theory, outlining the enormous progress made in the last twenty years in this field. The aim was to create a book such that researchers who become i...

J.P. Dahl: Carl Johan Ballhausen (1926โ2010).- J.R. Winkler and H.B. Gray: Electronic Structures of Oxo-Metal Ions.- C.D. Flint: Early Days in Kemisk Laboratorium IV and Later Studies.- J.H. Palmer: Transition Metal Corrole Coordination Chemistry. A Revie...

Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first c...

Recent developments in electronic structure theory have led to a new understanding of magnetic materials at the microscopic level. This enables a truly first-principles approach to investigations of technologically important magnetic materials. Among thes...

This volume records the lectures given at a NATO Advanced Study Institute on Methods in Computational Molecular Physics held in Bad Windsheim, Germany, from 22nd July until 2nd. August, 1991. This NATO Advanced Study Institute sought to bridge the quite c...

Two of the most important factors contributing to national and international economy are processing of information for accurate financial forecasting and decision making as well as processing of information for efficient control of manufacturing systems f...

Digital forensics is the science of collecting evidence often used in a court of law to prosecute those who engage in digital activities that are deemed unlawful. Digital Crime and Forensic Science in Cyberspace is unique in putting together a number of c...

BlackBerry Pearl For Dummies focuses solely on this new and exciting product. Written by the Robert Kao and Dante Sarigumba, authors of BlackBerry For Dummies, this book is a practical user's guide to the Pearl, covering * Getting organized with your Pear...

Who hasn't feared the math Minotaur in its labyrinth of abstractions? Now, in Out of the Labyrinth, Robert and Ellen Kaplan - the founders of The Math Circle, the popular learning program begun at Harvard in 1994 - reveal the secrets behind their highly s...

The computer's metaphorical desktop, with its onscreen windows and hierarchy of folders, is the only digital work environment most users and designers have ever known. Yet empirical studies show that the traditional desktop design does not provide suffici...

This is a blend of theory and practical statistical methods written for graduate students and researchers interested in application to plasma physics or to experimental setups. In the first part the history of the subject is described and many exercises h...

This book provides a seamless approach to numerical algorithms, modern programming techniques and parallel computing. These concepts and tools are usually taught serially across different courses and different textbooks, thus observing the connection betw...

Whatever you call it-an online auction house, the world'slargest flea market, or a vast social experiment-nometaphor completely describes the huge trading communitythat is eBay. Underneath it all, eBay is also a computerprogram and a complex socio-economi...

Windows XP Pocket Reference is a handy book for power users and system administrators who need a solid reference with quick answers, but not a lot of explanation. This book is a powerful tool that quickly covers XP's applications and tools, tasks and sett...