Download or read book A Hybrid Gaussian and Grid Basis Set for the Treatment of Molecular Scattering and Photoionization Problems written by Frank I. Yip and published by . This book was released on 2004 with total page 110 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Gaussian Basis Sets for Molecular Calculations written by S. Huzinaga and published by Elsevier. This book was released on 2012-12-02 with total page 435 pages. Available in PDF, EPUB and Kindle. Book excerpt: Physical Sciences Data, Volume 16: Gaussian Basis Sets for Molecular Calculations provides information pertinent to the Gaussian basis sets, with emphasis on lithium, radon, and important ions. This book discusses the polarization functions prepared for lithium through radon for further improvement of the basis sets. Organized into three chapters, this volume begins with an overview of the basis set for the most stable negative and positive ions. This text then explores the total atomic energies given by the basis sets. Other chapters consider the distinction between diffuse functions and polarization function. This book presents as well the exponents of polarization function. The final chapter deals with the Gaussian basis sets. This book is a valuable resource for chemists, scientists, and research workers.

Download or read book Gaussian Basis Sets for Molecular Calculations written by Sigeru Huzinaga and published by . This book was released on 1984 with total page 426 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Gaussian Basis Sets for Molecular Calculations Volume 16 written by S. Huzinaga (ed) and published by . This book was released on 1984 with total page 426 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book A New Minimal Gaussian Basis Set for Molecular Calculations written by Athanasios N. Tavouktsoglou and published by . This book was released on 1979 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: The problem of obtaining a minimal Gaussian basis set is treated in the present thesis. There are a number of such sets already available, but they all have serious limitations and shortcomings. The most celebrated of these existing minimal Gaussian basis sets are reviewed, and their defects are found and proved. A review of the method of obtaining basis set expansions is also made. A new basis set is proposed here. Atomic orbitals are expanded in terms of three Gaussian functions. The expansions are determined by a least squares fitting process developed by S. Huzinaga et al. The orbital exponents and expansion coefficients are then energetically optimized. Applications of the new basis set are made on a number of atoms. The results are very encouraging considering the level of sophistication of the method. It is demonstrated that STO-SZ and ST0-3G are very in effective when applied to third row atoms. In contrast, the values produced by this work for the mentioned atoms are very good. The method, therefore, proves highly appropriate for treating transition metal elements. Quantum mechanical calculations of some closed-shell molecular systems were also performed. The molecular and molecular orbital energy values thus determined were found to be significantly better than those obtained using ST0-3G. Molecular geometries are also calculated to a satisfactory degree of accuracy. The method leads to contracted Gaussian basis sets, which are compact, easy to use, and very economical in terms of computing time. It can thus safely be recom mended for calculations of polyatomic molecules. It should particularly be used in cases involving third row or heavier atoms, where the STO-KG method breaks down.

Download or read book Handbook of Gaussian Basis Sets written by Raymond Poirier and published by Elsevier Publishing Company. This book was released on 1985 with total page 696 pages. Available in PDF, EPUB and Kindle. Book excerpt: Hardbound. An astonishing amount of work has been published in the field of Gaussian exponent optimization - a fact which will be clear to the reader when he leafs through the multitude of tables that represent the major body of this compendium. By bringing together all these basis sets for the first time in a single volume, the authors have prepared an invaluable reference work for all chemists involved in molecular Gaussian computations. A total of 1074 different basis sets has been created for atoms, from hydrogen to ytterbium. For carbon alone there are 86 different basis sets, 16 of which are listed with more than one contraction scheme, giving about 100 different ways to represent the carbon atom in molecular orbital calculations. A detailed listing of each basis set and several summary tables are given, allowing the reader quickly to reference all the basis sets of interest for every atom. Every effort has been made to collect all available

Download or read book Gaussian Basis Sets for Molecular Calculations written by Sigeru Huzinaga and published by . This book was released on 1984 with total page 426 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Handbook of Gaussian Basis Sets written by Raymond Poirier and published by . This book was released on 1985 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Handbook of Gaussian Basis Sets written by Raymond Poirier and published by . This book was released on 1985 with total page 674 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Optimization of Gaussian Basis Sets for Molecular Calculations written by Raymond Alcide Poirier and published by . This book was released on 1980 with total page 264 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Gaussian Basis Sets for the Atoms H Ne for Use in Molecular Calculations written by Frans Bernard van Duijneveldt and published by . This book was released on 1971 with total page 95 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Quantum Mechanics in Chemistry written by George C. Schatz and published by Courier Corporation. This book was released on 2012-04-30 with total page 386 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advanced graduate-level text looks at symmetry, rotations, and angular momentum addition; occupation number representations; and scattering theory. Uses concepts to develop basic theories of chemical reaction rates. Problems and answers.

Download or read book Chemical Applications of Atomic and Molecular Electrostatic Potentials written by Peter Politzer and published by Springer Science & Business Media. This book was released on 2013-06-29 with total page 473 pages. Available in PDF, EPUB and Kindle. Book excerpt: On March 26-27, 1980, a symposium organized by one of us (P. P. ) was held at the l79th American Chemical Society National ~1eeting in Houston, Texas, under the sponsorship of the Theoretical Chemistry Subdivision of the Division of Physical Chemistry. The symposium was entitled "The Role of the Electrostatic Potential in Chemistry," and it served as a stimulus for this book. The original scope and coverage have been broadened, however; included here, in addition to contributions from the eleven invited symposium speakers and two of the poster-session participants, are four papers that were specially invited for this book. Furthermore, several authors have taken this opportunity to present at least partial reviews of the areas being discussed. Most of the manuscripts were completed in the late spring and early summer of 1980. We hope that this book will achieve two goals: First, we are trying to provide an overall picture, including recent advances, of current chemical research, both fundamental and applied, involving the electrostatic potential. Second, we want to convey an appreci ation of both the powers and also the limitations of the electro static potential approach. In order to achieve these goals, we have selected contributors whose research areas provide a very broad coverage of the field. Throughout the book, we have used a. u.

Download or read book Applications of Electronic Structure Theory written by Henry Schaefer and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 470 pages. Available in PDF, EPUB and Kindle. Book excerpt: These two volumes deal with the quantum theory of the electronic structure of ab initio is the notion that approximate solutions molecules. Implicit in the term of Schrodinger's equation are sought "from the beginning," i. e. , without recourse to experimental data. From a more pragmatic viewpoint, the distin guishing feature of ab initio theory is usually the fact that no approximations are involved in the evaluation of the required molecular integrals. Consistent with current activity in the field, the first of these two volumes contains chapters dealing with methods per se, while the second concerns the application of these methods to problems of chemical interest. In a sense, the motivation for these volumes has been the spectacular recent success of ab initio theory in resolving important chemical questions. However, these applications have only become possible through the less visible but equally important efforts of those developing new theoretical and computational methods and models. Henry F. Schaefer vii Contents Contents of Volume 3 xv Chapter 1. A Priori Geometry Predictions 1. A. Pople 1. Introduction . . . . . . . . . . . . . . . . . . . 1 2. Equilibrium Geometries by Hartree-Fock Theory 2 2. 1. Restricted and Unrestricted Hartree-Fock Theories 2 2. 2. Basis Sets for Hartree-Fock Studies . . . . . 4 2. 3. Hartree-Fock Structures for Small Molecules . 6 2. 4. Hartree-Fock Structures for Larger Molecules 12 3. Equilibrium Geometries with Correlation . . 18 4. Predictive Structures for Radicals and Cations 20 5. Conclusions 23 References 24 Chapter 2. Barriers to Rotation and Inversion Philip W. Payne and Leland C.

Download or read book Computational Atomic Structure written by Charlotte Froese-Fischer and published by CRC Press. This book was released on 1997-01-01 with total page 298 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Atomic Structure: An MCHF Approach deals with the field of computational atomic structure, specifically with the multiconfiguration Hartree-Fock (MCHF) approach and the manner in which this approach is used in modern physics. Beginning with an introduction to computational algorithms and procedures for atomic physics, the book describes the theory underlying nonrelativistic atomic structure calculations (making use of Brett-Pauli corrections for relativistic effects) and details how the MCHF atomic structure software package can be used to this end. The book concludes with a treatment of atomic properties, such as energy levels, electron affinities, transition probabilities, specific mass shift, fine structure, hyperfine-structure, and autoionization. This modern, reliable exposition of atomic structure theory proves invaluable to anyone looking to make use of the authors' MCHF atomic structure software package, which is available publicly via the Internet.

Download or read book Protein Simulations written by Valerie Daggett and published by Elsevier. This book was released on 2003-11-26 with total page 477 pages. Available in PDF, EPUB and Kindle. Book excerpt: Protein Simulation focuses on predicting how protein will act in vivo. These studies use computer analysis, computer modeling, and statistical probability to predict protein function.* Force Fields* Ligand Binding* Protein Membrane Simulation* Enzyme Dynamics* Protein Folding and unfolding simulations

Download or read book Computational Thermochemistry written by Karl K. Irikura and published by . This book was released on 1998 with total page 488 pages. Available in PDF, EPUB and Kindle. Book excerpt: Comprises 20 contributions which grew from the August 1996 symposium. Representative paper topics include estimating phase- change enthalpies and entropies, electrostatic-covalent model parameters for molecular modeling, complete basis-set thermochemistry and kinetics, modeling free energies of solvation and transfer, use of density functional methods to compute heats of reaction, and a density functional study of periodic trends in bond energies. Together the contributions describe all the major methods used for estimating or predicting molecular thermochemistry. Appends information on software and databases for thermochemistry, essential statistical thermodynamics, and worked examples. Annotation copyrighted by Book News, Inc., Portland, OR