Molecular Electronic-Structure Theory - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook Molecular Electronic-Structure Theory write by Trygve Helgaker. This book was released on 2014-08-11. Molecular Electronic-Structure Theory available in PDF, EPUB and Kindle. 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.
Molecular Electronic-Structure Theory
Molecular Electronic-Structure Theory - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook Molecular Electronic-Structure Theory write by Trygve Helgaker. This book was released on 2013-02-18. Molecular Electronic-Structure Theory available in PDF, EPUB and Kindle. 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
Quantum Chemistry - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook Quantum Chemistry write by Henry F. Schaefer III. This book was released on 2012-11-14. Quantum Chemistry available in PDF, EPUB and Kindle. 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.
Modern Quantum Chemistry
Modern Quantum Chemistry - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook Modern Quantum Chemistry write by Attila Szabo. This book was released on 2012-06-08. Modern Quantum Chemistry available in PDF, EPUB and Kindle. This graduate-level text explains the modern in-depth approaches to the calculation of electronic structure and the properties of molecules. Largely self-contained, it features more than 150 exercises. 1989 edition.
Molecular Electronic-structure Theory
Molecular Electronic-structure Theory - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook Molecular Electronic-structure Theory write by Trygve Helgaker. This book was released on 2004. Molecular Electronic-structure Theory available in PDF, EPUB and Kindle.
