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# ðŸ“™ Molecular Electronic-Structure Theory (Part 1) by Helgaker T., Jorgensen P., Olsen J. â€” 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 1** - Author:
**Helgaker T., Jorgensen P., Olsen J.** - Year:
**2000** - Language:
**English** - ISBN:

- File size:
**6 325 211** - 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 (1926â€“2010).- 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...

The correct development of security-critical computer systems is as vital as it is difficult. This book presents the extension UMLsec of the Unified Modeling Language for secure systems development. The book is written in a way which keeps the first part ...

The text provides a systematic approach to the problems involved in the application of error-correcting codes in data networks. It includes theoretical material as well as concrete recommendations for the use of code in data networks as well as calculatio...

* Offers fifty practical and secure PHP applications that readers can immediately put to use* Explains the entire life cycle of each PHP application, including requirements, design, development, maintenance, and tuning* Reviews application development lin...

These proceedings of the fourth Austrian-Hungarian Workshop on Distributed and Parallel Systems highlight advances in cluster tools and techniques, grid and global computing, general questions of distributed development and applications, and fault toleran...

This second edition covers random series in Banach and Hilbert spaces, random Taylor or Fourier series, Brownian motion and other Gaussian processes, plus certain types of random sets and measures - subjects of application in mathematics, statistics, engi...

Essential reading for IP managers and corporate executives, Innovate or Perish is a new road map equipping readers with the principles and tools needed for their companies to compete in the emerging creativity economy. Edited by Edward Kahn, this seminal ...

This certification exam measures your ability to develop and implement XML Web Services and server components using Visual C# and the Microsoft .NET Framework. This exam counts as a core credit toward the new MCAD (Microsoft Certified Application Develope...

Nanotechnology provides us with tools to create functional materials, devices, and systems by manipulating them at the "nano" scale, and at the same time makes use of novel properties and phenomena not found in the "macro" world. Nanotechnology-Enabled Se...

This book is suitable for practitioners and scientists in operations research, practitioners solving real world optimization problems, students in mathematics with an interest in optimization, software companies producing decision support systems, and sci...

Field reference of hands-on techniques for protecting Windows servers, browsers, and communications * Solutions to secure data and minimize network downtime from security breaches * Discussions of a wide range of security topics in a single referenc...