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Author : K. Somasundram
Release : 1986
Genre :
Kind : eBook
Book Rating : /5 ( reviews)
Book Synopsis Ab Initio Calculation of Molecular Properties by : K. Somasundram
Download or read book Ab Initio Calculation of Molecular Properties written by K. Somasundram. This book was released on 1986. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Clifford E. Dykstra
Release : 1988
Genre : Science
Kind : eBook
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Book Synopsis AB Initio Calculation of the Structures and Properties of Molecules by : Clifford E. Dykstra
Download or read book AB Initio Calculation of the Structures and Properties of Molecules written by Clifford E. Dykstra. This book was released on 1988. Available in PDF, EPUB and Kindle. Book excerpt: This book is intended as a guide to the ab initio calculation of molecular structure and properties. It provides the necessary working information to enable the non-specialist to use and understand electronic structure methods and related computing technology, despite the high level of sophistication of quantum chemical methods. The initial chapters define and outline theoretical concepts, methods and computational approaches. Descriptive information and definitions of the terminology are given first; more detailed and mathematical explanations follow. These first chapters thus provide the background information needed to use the extensive literature of ab initio electronic structure theory. The next chapter first provides an overview of the technical issues relating to molecular properties, and then gives a rather detailed but general development. The latter part of this chapter is mainly intended for those first encountering the methodologies of properties determination and intending to pursue further developments. The other chapters provide reviews of calculations in the literature and assessments of factors influencing accuracy. The book is particularly useful to those who need a working understanding of ab initio calculations and well-suited to graduate students and researchers in computational and theoretical chemistry, researchers in electronic structure, spectroscopists and organic chemists.
Author : Morris Krauss
Release : 1967
Genre : Molecules
Kind : eBook
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Book Synopsis Compendium of Ab Initio Calculations of Molecular Energies and Properties by : Morris Krauss
Download or read book Compendium of Ab Initio Calculations of Molecular Energies and Properties written by Morris Krauss. This book was released on 1967. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Cesare Pisani
Release : 2012-12-06
Genre : Science
Kind : eBook
Book Rating : 787/5 ( reviews)
Book Synopsis Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials by : Cesare Pisani
Download or read book Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials written by Cesare Pisani. This book was released on 2012-12-06. Available in PDF, EPUB and Kindle. Book excerpt: A number of general-purpose, reasonably accurate and well-tested ab-initio codes for crystals are discussed in this book. The aim is to expand competence of their application in material sciences and solid-state physics. The book addresses particularly readers with a general knowledge in quantum chemistry and intends to give a deeper insight into the special algorithms and computational techniques in ab-initio computer codes for crystals. Three different programs which are available to all interested potential users on request are presented.
Author : Alan Hinchliffe
Release : 1987
Genre : Art
Kind : eBook
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Book Synopsis Ab Initio Determination of Molecular Properties, by : Alan Hinchliffe
Download or read book Ab Initio Determination of Molecular Properties, written by Alan Hinchliffe. This book was released on 1987. Available in PDF, EPUB and Kindle. Book excerpt: Computational quantum chemistry was born in the mid 1960s, and had by the early 1980s achieved considerable status as a structural tool within chemistry. The field has now developed to the point where it has its own journals. However, a major change is taking place in that most consumers of computational quantum chemistry are now experimentalists, who want answers to questions of the type "What if.....?" This change has come about because of the dramatic fall in computer hardware costs, the ready availability of large molecular structure packages and the international collaboration between quantum chemists on a scale rarely witnessed in science. This book aims to show what can be done by computational chemistry, and what kind of reliance might be placed on the predictions. The vast majority of investigations are made at the 'ab initio self consistent field' level, and the results of such calculations occupy a prominent role in this book. However, the user has to be aware of the limitations of this model, and the effects upon electron correlation, etc are discussed. Anyone who is contemplating making use of the techniques of computational quantum chemistry to rationalise or predict chemical behaviour will find this unique book of tremendous use.
