Basis Sets In Computational Chemistry

Basis Sets In Computational Chemistry Book in PDF, ePub and Kindle version is available to download in english. Read online anytime anywhere directly from your device. Click on the download button below to get a free pdf file of Basis Sets In Computational Chemistry book. This book definitely worth reading, it is an incredibly well-written.

Basis Sets in Computational Chemistry

Eva Perlt
Basis Sets in Computational Chemistry Book PDF

Author : Eva Perlt
Publisher : Springer Nature
Page : 255 pages
File Size : 43,6 Mb
Release : 2021-05-06
Category : Science
ISBN : 9783030672621

Get Book

Basis Sets in Computational Chemistry by Eva Perlt Pdf

This book addresses the construction and application of the major types of basis sets for computational chemistry calculations. In addition to a general introduction, it includes mathematical basics and a discussion of errors arising from incomplete or inappropriate basis sets. The different chapters introduce local orbitals and orbital localization as well as Slater-type orbitals and review basis sets for special applications, such as those for correlated methods, solid-state calculations, heavy atoms and time-dependent adaptable Gaussian bases for quantum dynamics simulations. This detailed review of the purpose of basis sets, their design, applications, possible problems and available solutions provides graduate students and beginning researchers with information not easily obtained from the available textbooks and offers valuable supporting material for any quantum chemistry or computational chemistry course at the graduate and/or undergraduate level. This book is also useful as a guide for researchers who are new to computational chemistry but are willing to extend their research tools by applying such methods.

Reviews in Computational Chemistry

Abby L. Parrill,Kenny B. Lipkowitz
Reviews in Computational Chemistry Book PDF

Author : Abby L. Parrill,Kenny B. Lipkowitz
Publisher : John Wiley & Sons
Page : 392 pages
File Size : 41,6 Mb
Release : 2017-03-16
Category : Science
ISBN : 9781119356042

Get Book

Reviews in Computational Chemistry by Abby L. Parrill,Kenny B. Lipkowitz Pdf

The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered on molecular modeling. • Provides background and theory, strategies for using the methods correctly, pitfalls to avoid, applications, and references • Contains updated and comprehensive compendiums of molecular modeling software that list hundreds of programs, services, suppliers and other information that every chemist will find useful • Includes detailed indices on each volume help the reader to quickly discover particular topics • Uses a tutorial manner and non-mathematical style, allowing students and researchers to access computational methods outside their immediate area of expertise

Basis Sets in Computational Chemistry

Eva Perlt
Basis Sets in Computational Chemistry Book PDF

Author : Eva Perlt
Publisher : Unknown
Page : 0 pages
File Size : 45,6 Mb
Release : 2021
Category : Electronic
ISBN : 3030672638

Get Book

Basis Sets in Computational Chemistry by Eva Perlt Pdf

This book addresses the construction and application of the major types of basis sets for computational chemistry calculations. In addition to a general introduction, it includes mathematical basics and a discussion of errors arising from incomplete or inappropriate basis sets. The different chapters introduce local orbitals and orbital localization as well as Slater-type orbitals and review basis sets for special applications, such as those for correlated methods, solid-state calculations, heavy atoms and time-dependent adaptable Gaussian bases for quantum dynamics simulations. This detailed review of the purpose of basis sets, their design, applications, possible problems and available solutions provides graduate students and beginning researchers with information not easily obtained from the available textbooks and offers valuable supporting material for any quantum chemistry or computational chemistry course at the graduate and/or undergraduate level. This book is also useful as a guide for researchers who are new to computational chemistry but are willing to extend their research tools by applying such methods. .

Computational Quantum Chemistry

Charles M. Quinn
Computational Quantum Chemistry Book PDF

Author : Charles M. Quinn
Publisher : Elsevier
Page : 237 pages
File Size : 44,7 Mb
Release : 2002-02-28
Category : Science
ISBN : 9780080488530

Get Book

Computational Quantum Chemistry by Charles M. Quinn Pdf

Computational Quantum Chemistry removes much of the mystery of modern computer programs for molecular orbital calculations by showing how to develop Excel spreadsheets to perform model calculations and investigate the properties of basis sets. Using the book together with the CD-ROM provides a unique interactive learning tool. In addition, because of the integration of theory with working examples on the CD-ROM, the reader can apply advanced features available in the spreadsheet to other applications in chemistry, physics, and a variety of disciplines that require the solution of differential equations. This book and CD-ROM makes a valuable companion for instructors, course designers, and students. It is suitable for direct applications in practical courses in theoretical chemistry and atomic physics, as well as for teaching advanced features of Excel in IT courses.

Computational Quantum Chemistry

Masoud Soroush
Computational Quantum Chemistry Book PDF

Author : Masoud Soroush
Publisher : Elsevier
Page : 384 pages
File Size : 53,9 Mb
Release : 2018-10-16
Category : Science
ISBN : 9780128159842

Get Book

Computational Quantum Chemistry by Masoud Soroush Pdf

Computational Quantum Chemistry: Insights into Polymerization Reactions consolidates extensive research results, couples them with computational quantum chemistry (CQC) methods applicable to polymerization reactions, and presents those results systematically. CQC has advanced polymer reaction engineering considerably for the past two decades. The book puts these advances into perspective. It also allows you to access the most up-to-date research and CQC methods applicable to polymerization reactions in a single volume. The content is rigorous yet accessible to graduate students as well as researchers who need a reference of state-of-the-art CQC methods with polymerization applications. Consolidates more than 10 years of theoretical polymerization reaction research currently scattered across journal articles Accessibly presents CQC methods applicable to polymerization reactions Provides researchers with a one-stop source of the latest theoretical developments in polymer reaction engineering

Essentials of Computational Chemistry

Christopher J. Cramer
Essentials of Computational Chemistry Book PDF

Author : Christopher J. Cramer
Publisher : John Wiley & Sons
Page : 624 pages
File Size : 48,6 Mb
Release : 2013-04-29
Category : Science
ISBN : 9781118712276

Get Book

Essentials of Computational Chemistry by Christopher J. Cramer Pdf

Essentials of Computational Chemistry provides a balanced introduction to this dynamic subject. Suitable for both experimentalists and theorists, a wide range of samples and applications are included drawn from all key areas. The book carefully leads the reader thorough the necessary equations providing information explanations and reasoning where necessary and firmly placing each equation in context.

Computational Chemistry and Molecular Modeling

K. I. Ramachandran,Gopakumar Deepa,Krishnan Namboori
Computational Chemistry and Molecular Modeling Book PDF

Author : K. I. Ramachandran,Gopakumar Deepa,Krishnan Namboori
Publisher : Springer Science & Business Media
Page : 405 pages
File Size : 45,7 Mb
Release : 2008-05-20
Category : Science
ISBN : 9783540773047

Get Book

Computational Chemistry and Molecular Modeling by K. I. Ramachandran,Gopakumar Deepa,Krishnan Namboori Pdf

The gap between introductory level textbooks and highly specialized monographs is filled by this modern textbook. It provides in one comprehensive volume the in-depth theoretical background for molecular modeling and detailed descriptions of the applications in chemistry and related fields like drug design, molecular sciences, biomedical, polymer and materials engineering. Special chapters on basic mathematics and the use of respective software tools are included. Numerous numerical examples, exercises and explanatory illustrations as well as a web site with application tools (http://www.amrita.edu/cen/ccmm) support the students and lecturers.

Modern Electronic Structure Theory

D. R. Yarkony
Modern Electronic Structure Theory Book PDF

Author : D. R. Yarkony
Publisher : World Scientific
Page : 785 pages
File Size : 53,6 Mb
Release : 1995
Category : Science
ISBN : 9789812832115

Get Book

Modern Electronic Structure Theory by D. R. Yarkony Pdf

Modern Electronic Structure Theory provides a didactically oriented description of the latest computational techniques in electronic structure theory and their impact in several areas of chemistry. The book is aimed at first year graduate students or college seniors considering graduate study in computational chemistry, or researchers who wish to acquire a wider knowledge of this field.

Modern Quantum Chemistry

Attila Szabo,Neil S. Ostlund
Modern Quantum Chemistry Book PDF

Author : Attila Szabo,Neil S. Ostlund
Publisher : Courier Corporation
Page : 480 pages
File Size : 50,9 Mb
Release : 2012-06-08
Category : Science
ISBN : 9780486134598

Get Book

Modern Quantum Chemistry by Attila Szabo,Neil S. Ostlund Pdf

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.

Symmetry-Adapted Basis Sets

John Avery
Symmetry Adapted Basis Sets Book PDF

Author : John Avery
Publisher : World Scientific
Page : 239 pages
File Size : 48,8 Mb
Release : 2012
Category : Science
ISBN : 9789814350471

Get Book

Symmetry-Adapted Basis Sets by John Avery Pdf

In theoretical physics, theoretical chemistry and engineering, one often wishes to solve partial differential equations subject to a set of boundary conditions. This gives rise to eigenvalue problems of which some solutions may be very difficult to find. For example, the problem of finding eigenfunctions and eigenvalues for the Hamiltonian of a many-particle system is usually so difficult that it requires approximate methods, the most common of which is expansion of the eigenfunctions in terms of basis functions that obey the boundary conditions of the problem. The computational effort needed in such problems can be much reduced by making use of symmetry-adapted basis functions. The conventional method for generating symmetry-adapted basis sets is through the application of group theory, but this can be difficult. This book describes an easier method for generating symmetry-adapted basis sets automatically with computer techniques. The method has a wide range of applicability, and can be used to solve difficult eigenvalue problems in a number of fields. The book is of special interest to quantum theorists, computer scientists, computational chemists and applied mathematicians.

Exploring Aspects of Computational Chemistry

Jean-Marie André
Exploring Aspects of Computational Chemistry Book PDF

Author : Jean-Marie André
Publisher : Presses universitaires de Namur
Page : 262 pages
File Size : 47,9 Mb
Release : 1997
Category : Science
ISBN : 2870372493

Get Book

Exploring Aspects of Computational Chemistry by Jean-Marie André Pdf

Pris ensemble, les deux volumes offrent une introduction théorique et pratique à la chimie quantique statistique. Ce livre s'adresse à un public spécialisé : étudiants de licence, doctorants, chercheurs...

Methods of Electronic Structure Theory

Henry F. Schaefer
Methods of Electronic Structure Theory Book PDF

Author : Henry F. Schaefer
Publisher : Springer Science & Business Media
Page : 476 pages
File Size : 50,8 Mb
Release : 2013-06-29
Category : Science
ISBN : 9781475708875

Get Book

Methods of Electronic Structure Theory by Henry F. Schaefer Pdf

These two volumes deal with the quantum theory of the electronic structure of molecules. Implicit in the term ab initio is the notion that approximate solutions of Schrödinger'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 asense, 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 develop ing new theoretical and computational methods and models. Henry F Schaefer Vll Contents Contents of Volume 4 XIX Chapter 1. Gaussian Basis Sets for Molecular Calculations Thom. H. Dunning, Ir. and P. Ieffrey Hay 1. Introduction . . . . . . . . . . . . . . . . 1 1. 1. Slater Functions and the Hydrogen Moleeule 1 1. 2. Gaussian Functions and the Hydrogen Atom 3 2. Hartree-Fock Calculations on the First Row Atoms 5 2. 1. Valence States of the First Row Atoms 6 7 2. 2. Rydberg States of the First Row Atoms 9 2. 3.

Molecular Modeling Basics

Jan H. Jensen
Molecular Modeling Basics Book PDF

Author : Jan H. Jensen
Publisher : CRC Press
Page : 192 pages
File Size : 49,8 Mb
Release : 2010-04-26
Category : Science
ISBN : 9781420075274

Get Book

Molecular Modeling Basics by Jan H. Jensen Pdf

Molecular modeling is becoming an increasingly important part of chemical research and education as computers become faster and programs become easier to use. The results, however, have not become easier to understand. Addressing the need for a "workshop-oriented" book, Molecular Modeling Basics provides the fundamental theory needed to understand

Computational Chemistry

Jerzy Leszczynski
Computational Chemistry Book PDF

Author : Jerzy Leszczynski
Publisher : World Scientific
Page : 288 pages
File Size : 45,6 Mb
Release : 1996
Category : Science
ISBN : 9810225725

Get Book

Computational Chemistry by Jerzy Leszczynski Pdf

This book presents an overview of recent progress in computational techniques as well as examples of the application of existing computational methods in different areas of chemistry, physics, and biochemistry. Introductory chapters cover a broad range of fundamental topics, including: state-of-the-art basis set expansion methods for computing atomic and molecular electronic structures based on the use of relativistic quantum mechanics; the most recent developments in Hartree-Fock methods, particularly in techniques suited for very large systems; the current analysis of the solute-solvent free energy of interaction and the physical bases used to evaluate the electrostatic, cavitation, and dispersion terms; an introduction to the additive fuzzy electron density fragmentation scheme within various ab initio Hartree-Fock quantum-chemical computational schemes, which has provided the means for generating representative molecular fragment densities characteristic to their local environment within a molecule. This book also features a review of recent ab initio calculations on the structure and interactions of DNA bases, a chapter on computational approaches to the design of safer drugs and their molecular properties, and a systematic conceptual study on a route which allows one to stuff fullerenes.

Theory and Applications of Computational Chemistry

Clifford Dykstra,Gernot Frenking,Kwang Kim,Gustavo Scuseria
Theory and Applications of Computational Chemistry Book PDF

Author : Clifford Dykstra,Gernot Frenking,Kwang Kim,Gustavo Scuseria
Publisher : Elsevier
Page : 1336 pages
File Size : 44,5 Mb
Release : 2011-10-13
Category : Science
ISBN : 9780080456249

Get Book

Theory and Applications of Computational Chemistry by Clifford Dykstra,Gernot Frenking,Kwang Kim,Gustavo Scuseria Pdf

Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists. * Written by well-known leading experts * Combines history, personal accounts, and theory to explain much of the field of theoretical and compuational chemistry * Is the perfect introduction to the field