Molecular Electronic Structure Theory
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Molecular Electronic Structure Theory
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Author : Trygve Helgaker
language : en
Publisher: John Wiley & Sons
Release Date : 2014-08-11
Molecular Electronic Structure Theory written by Trygve Helgaker and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-08-11 with Science categories.
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.
Quantum Chemistry
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Author : Henry F. Schaefer III
language : en
Publisher: Courier Corporation
Release Date : 2012-11-14
Quantum Chemistry written by Henry F. Schaefer III and has been published by Courier Corporation this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-11-14 with Science categories.
For each of 150 landmark papers in ab initio molecular electronic structure methods, the author provides a lucid commentary that focuses on methodology, rather than particular chemical problems. 1984 edition.
Molecular Electronic Structure Theory
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Author : Trygve Helgaker
language : en
Publisher:
Release Date : 2004
Molecular Electronic Structure Theory written by Trygve Helgaker and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2004 with categories.
Molecular Electronic Structure Theory
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Author : Trygve Helgaker
language : en
Publisher: John Wiley & Sons
Release Date : 2013-02-18
Molecular Electronic Structure Theory written by Trygve Helgaker and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-02-18 with Science categories.
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.
Quantum Chemistry
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Author : Henry F. Schaefer
language : en
Publisher:
Release Date : 1984
Quantum Chemistry written by Henry F. Schaefer and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1984 with Quantum chemistry categories.
Advances In Molecular Electronic Structure Theory
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Author :
language : en
Publisher:
Release Date : 1990
Advances In Molecular Electronic Structure Theory written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1990 with Molecular structure categories.
Perspectives In Electronic Structure Theory
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Author : Roman F. Nalewajski
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-03-23
Perspectives In Electronic Structure Theory written by Roman F. Nalewajski and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-03-23 with Science categories.
The understanding in science implies insights from several different points of view. Alternative modern outlooks on electronic structure of atoms and molecules, all rooted in quantum mechanics, are presented in a single text. Together these complementary perspectives provide a deeper understanding of the localization of electrons and bonds, the origins of chemical interaction and reactivity behavior, the interaction between the geometric and electronic structure of molecules, etc. In the opening two parts the basic principles and techniques of the contemporary computational and conceptual quantum chemistry are presented, within both the wave-function and electron-density theories. This background material is followed by a discussion of chemical concepts, including stages of the bond-formation processes, chemical valence and bond-multiplicity indices, the hardness/softness descriptors of molecules and reactants, and general chemical reactivity/stability principles. The insights from Information Theory, the basic elements of which are briefly introduced, including the entropic origins and Orbital Communication Theory of the chemical bond, are the subject of Part IV. The importance of the non-additive (interference) information tools in exploring patterns of chemical bonds and their covalent and ionic components will be emphasized.
Advanced Theories And Computational Approaches To The Electronic Structure Of Molecules
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Author : C.E. Dykstra
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-12-06
Advanced Theories And Computational Approaches To The Electronic Structure Of Molecules written by C.E. Dykstra and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-12-06 with Science categories.
That there have been remarkable advances in the field of molecular electronic structure during the last decade is clear not only to those working in the field but also to anyone else who has used quantum chemical results to guide their own investiga tions. The progress in calculating the electronic structures of molecules has occurred through the truly ingenious theoretical and methodological developments that have made computationally tractable the underlying physics of electron distributions around a collection of nuclei. At the same time there has been consider able benefit from the great advances in computer technology. The growing sophistication, declining costs and increasing accessibi lity of computers have let theorists apply their methods to prob lems in virtually all areas of molecular science. Consequently, each year witnesses calculations on larger molecules than in the year before and calculations with greater accuracy and more com plete information on molecular properties. We can surely anticipate continued methodological develop ments of real consequence, and we can also see that the advance in computational capability is not about to slow down. The recent introduction of array processors, mUltiple processors and vector machines has yielded a tremendous acceleration of many types of computation, including operations typically performed in quantum chemical studies. Utilizing such new computing power to the ut most has required some new ideas and some reformulations of existing methods.
Advances In Molecular Electronic Structure Theory
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Author : Thom H. Dunning (Jr)
language : en
Publisher:
Release Date : 1990
Advances In Molecular Electronic Structure Theory written by Thom H. Dunning (Jr) and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1990 with categories.
A New Dimension To Quantum Chemistry
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Author : Yukio Yamaguchi
language : en
Publisher: Oxford University Press, USA
Release Date : 1994
A New Dimension To Quantum Chemistry written by Yukio Yamaguchi and has been published by Oxford University Press, USA this book supported file pdf, txt, epub, kindle and other format this book has been release on 1994 with Art categories.
In modern theoretical chemistry, the importance of the analytic evaluation of energy derivatives from reliable wave functions can hardly be overestimated. This monograph presents the formulation and implementation of analytical energy derivative methods in ab initio quantum chemistry. It includes a systematic presentation of the necessary algebraic formulae for all of the derivations. The coverage is limited to derivative methods for wave functions based on the variational principle, namely restricted Hartree-Fock (RHF), configuration interaction (CI) and multi-configuration self-consistent-field (MCSCF) wave functions. The monograph is intended to facilitate the work of quantum chemists, and will serve as a useful resource for graduate-level students of the field.