Molecular Electronic-structure Theory

Author: Trygve Helgaker,Poul Jorgensen,Jeppe Olsen

Publisher: Wiley-Blackwell

ISBN: 9780470017609

Category: Technology & Engineering

Page: 960

View: 5217

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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: Provides a comprehensive, up-to-date, and technical monograph on this subject. Makes extensive use of numerical examples. Methods are supported by actual examples and not merely model calculations. Problems and exercises are provided at the end of each chapter, complete with hints and solutions. The new edition will include four new chapters on: The electronic Hamiltonian; Time-independent response theory; Time-dependent response theory & Density-functional theory (DFT)
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Molecular Electronic-Structure Theory

Author: Trygve Helgaker,Poul Jorgensen,Jeppe Olsen

Publisher: John Wiley & Sons

ISBN: 1119019567

Category: Science

Page: 944

View: 984

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Ab initio quantum chemistry has emerged as an important tool inchemical research and is appliced to a wide variety of problems inchemistry and molecular physics. Recent developments ofcomputational methods have enabled previously intractable chemicalproblems to be solved using rigorous quantum-mechanicalmethods. This is the first comprehensive, up-to-date and technical work tocover all the important aspects of modern molecularelectronic-structure theory. Topics covered in the bookinclude: * Second quantization with spin adaptation * Gaussian basis sets and molecular-integral evaluation * Hartree-Fock theory * Configuration-interaction and multi-configurationalself-consistent theory * Coupled-cluster theory for ground and excited states * Perturbation theory for single- and multi-configurationalstates * Linear-scaling techniques and the fast multipole method * Explicity correlated wave functions * Basis-set convergence and extrapolation * Calibration and benchmarking of computational methods, withapplications to moelcular equilibrium structure, atomizationenergies and reaction enthalpies. Molecular Electronic-Structure Theory makes extensive use ofnumerical examples, designed to illustrate the strengths andweaknesses of each method treated. In addition, statements aboutthe usefulness and deficiencies of the various methods aresupported by actual examples, not just model calculations. Problemsand exercises are provided at the end of each chapter, completewith hints and solutions. This book is a must for researchers in the field of quantumchemistry as well as for nonspecialists who wish to acquire athorough understanding of ab initio molecular electronic-structuretheory and its applications to problems in chemistry and physics.It is also highly recommended for the teaching of graduates andadvanced undergraduates.
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Molecular Electronic-Structure Theory

Author: Trygve Helgaker,Poul Jorgensen,Jeppe Olsen

Publisher: John Wiley & Sons

ISBN: 1119019559

Category: Science

Page: 944

View: 4584

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Ab initio quantum chemistry has emerged as an important tool inchemical research and is appliced to a wide variety of problems inchemistry and molecular physics. Recent developments ofcomputational methods have enabled previously intractable chemicalproblems to be solved using rigorous quantum-mechanicalmethods. This is the first comprehensive, up-to-date and technical work tocover all the important aspects of modern molecularelectronic-structure theory. Topics covered in the bookinclude: * Second quantization with spin adaptation * Gaussian basis sets and molecular-integral evaluation * Hartree-Fock theory * Configuration-interaction and multi-configurationalself-consistent theory * Coupled-cluster theory for ground and excited states * Perturbation theory for single- and multi-configurationalstates * Linear-scaling techniques and the fast multipole method * Explicity correlated wave functions * Basis-set convergence and extrapolation * Calibration and benchmarking of computational methods, withapplications to moelcular equilibrium structure, atomizationenergies and reaction enthalpies. Molecular Electronic-Structure Theory makes extensive use ofnumerical examples, designed to illustrate the strengths andweaknesses of each method treated. In addition, statements aboutthe usefulness and deficiencies of the various methods aresupported by actual examples, not just model calculations. Problemsand exercises are provided at the end of each chapter, completewith hints and solutions. This book is a must for researchers in the field of quantumchemistry as well as for nonspecialists who wish to acquire athorough understanding of ab initio molecular electronic-structuretheory and its applications to problems in chemistry and physics.It is also highly recommended for the teaching of graduates andadvanced undergraduates.
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Quantum Chemistry

The Development of Ab Initio Methods in Molecular Electronic Structure Theory

Author: Henry F. Schaefer III

Publisher: Courier Corporation

ISBN: 0486151417

Category: Science

Page: 176

View: 9088

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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.
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Calculation and Characterization of Molecular Potential Energy Surfaces

Author: Thom H. Dunning

Publisher: Jai Press

ISBN: 9780892329564

Category: Molecular dynamics

Page: 266

View: 5933

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The field of organic chemistry has developed dramatically during the past forty years. This collection includes many of the important areas of current research interest. It is devoted to one of the subfields of theoretical and computational chemistry which continues to provide "grand challenges" as well as unprecedented opportunities - the electronic structure of molecules.
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Relativistic Electronic Structure Theory

Part 2. Applications

Author: N.A

Publisher: Elsevier

ISBN: 9780080540474

Category: Science

Page: 804

View: 2915

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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 about the importance of relativistic effects in the chemistry of heavy and superheavy elements. Developments in computer hardware together with sophisticated computer algorithms make it now possible to perform four-component relativistic calculations for larger molecules. Two-component and scalar all-electron relativistic schemes are also becoming part of standard ab-initio and density functional program packages for molecules and the solid state. The second volume of this two-part book series is therefore devoted to applications in this area of quantum chemistry and physics of atoms, molecules and the solid state. Part 1 was devoted to fundamental aspects of relativistic electronic structure theory whereas Part 2 covers more of the applications side. This volume opens with a section on the Chemistry of the Superheavy Elements and contains chapters dealing with Accurate Relativistic Fock-Space Calculations for Many-Electron Atoms, Accurate Relativistic Calculations Including QED, Parity-Violation Effects in Molecules, Accurate Determination of Electric Field Gradients for Heavy Atoms and Molecules, Two-Component Relativistic Effective Core Potential Calculations for Molecules, Relativistic Ab-Initio Model Potential Calculations for Molecules and Embedded Clusters, Relativistic Pseudopotential Calculations for Electronic Excited States, Relativistic Effects on NMR Chemical Shifts, Relativistic Density Functional Calculations on Small Molecules, Quantum Chemistry with the Douglas-Kroll-Hess Approach to Relativistic Density Functional Theory, and Relativistic Solid State Calculations. - Comprehensive publication which focuses on new developments in relativistic quantum electronic structure theory - Many leaders from the field of theoretical chemistry have contributed to the TCC series - Will no doubt become a standard text for scientists in this field.
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Proceedings of MEST 2012: Exponential Type Orbitals for Molecular Electronic Structure Theory

Author: N.A

Publisher: Academic Press

ISBN: 0124115594

Category: Science

Page: 312

View: 2751

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Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. This volume focuses on the theory of heavy ion physics in medicine. Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field and this volume focuses on the theory of heavy ion physics in medicine
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A New Dimension to Quantum Chemistry

Analytic Derivative Methods in Ab Initio Molecular Electronic Structure Theory

Author: N.A

Publisher: Oxford University Press, USA

ISBN: N.A

Category: Quantum chemistry.

Page: 471

View: 2964

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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.
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