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# ðŸ“™ Molecular Electronic-Structure Theory (Part 2) 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 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...

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...

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...

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....

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 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...

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 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...