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Young  \nCopyright ( 2001 John Wiley & Sons, Inc.  \nISBNs: 0-471-33368-9 (Hardback); 0-471-22065-5 (Electronic)  \nCOMPUTATIONAL CHEMISTRY  \nCOMPUTATIONAL CHEMISTRY  \nA Practical Guide for Applying Techniques to Real-World Problems  \nDavid C. Young  \nCytoclonal Pharmaceutics Inc.  \nA JOHN WILEY & SONS, INC., PUBLICATION  \nNew York . Chichester . Weinheim . Brisbane . Singapore . Toronto  \nDesignations used by companies to distinguish their products are often claimed as trademarks. In all instances where John Wiley & Sons, Inc., is aware of a claim, the product names appear in initial capital or all capital letters. Readers, however, should contact the appropriate companies for more complete information regarding trademarks and registration.  \nCopyright ( 2001 by John Wiley & Sons, Inc. All rights reserved.  \nNo part of this publication may be reproduced, stored in a retrieval system or transmitted in any form or by any means, electronic or mechanical, including uploading, downloading, printing, decompiling, recording or otherwise, except as permitted under Sections 107 or 108 of the 1976 United States Copyright Act, without the prior written permission of the Publisher. Requests to the Publisher for permission should be addressed to the Permissions Department, John Wiley & Sons, Inc., 605 Third Avenue, New York, NY 10158-0012,(212) 850-6011, fax (212) 850-6008, E-Mail: PERMREQ @ WILEY.COM.  \nThis publication is designed to provide accurate and authoritative information in regard to the subject matter covered. It is sold with the understanding that the publisher is not engaged in rendering professional services. If professional advice or other expert assistance is required, the services of a competent professional person should be sought.  \nISBN 0-471-22065-5  \nThis title is also available in print as ISBN 0-471-33368-9 .  \nFor more information about Wiley products, visit our web site [at www.Wiley.com](at www.Wiley.com).  \nTo Natalie, Gregory, Ariel, and little Isaac  \nCONTENTS  \nPREFACE xvii  \nACKNOWLEDGMENTS xxi  \nSYMBOLS USED IN THIS BOOK xxiii  \n1. Introduction 1  \n1.1 Models, Approximations, and Reality 1  \n1.2 How Computational Chemistry Is Used 3  \nBibliography 4  \nPart I. BASIC TOPICS 5  \n2. Fundamental Principles 7  \n2.1 Energy 7  \n2.2 Electrostatics 8  \n2.3 Atomic Units 9  \n2.4 Thermodynamics 9  \n2.5 Quantum Mechanics 10  \n2.6 Statistical Mechanics 12 Bibliography 16  \n3. Ab initio Methods 19  \n3.1 Hartree±Fock Approximation 19  \n3.2 Correlation 21  \n3.3 Mùller±Plesset Perturbation Theory 22  \n3.4 Con®guration Interaction 23  \n3.5 Multi-con®gurational Self-consistent Field 24  \n3.6 Multi-reference Con®guration Interaction 25  \n3.7 Coupled Cluster 25  \n3.8 Quantum Monte Carlo Methods 26  \n3.9 Natural Orbitals 27  \n3.10 Conclusions 27 Bibliography 28  \nviii CONTENTS  \n4. Semiempirical Methods 32  \n4. 1 HuÈckel 33  \n4.2 Extended HuÈckel 33  \n4.3 PPP 33  \n4.4 CNDO 34  \n4.5 MINDO 34  \n4.6 MNDO 34  \n4.7 INDO 35  \n4.8 ZINDO 35  \n4.9 SINDO1 35  \n4.10 PRDDO 36  \n4.11 AM1 36  \n4.12 PM3 37  \n4.13 PM3/TM 37  \n4.14 Fenske±Hall Method 37  \n4.15 TNDO 37  \n4.16 SAM1 38  \n4.17 Gaussian Theory 38  \n4.18 Recommendations 39 Bibliography 39  \n5. Density Functional Theory 42  \n5.1 Basic Theory 42  \n5.2 Linear Scaling Techniques 43  \n5.3 Practical Considerations 45  \n5.4 Recommendations 46 Bibliography 46  \n6. Molecular Mechanics 49  \n6.1 Basic Theory 49  \n6.2 Existing Force Fields 53  \n6.3 Practical Considerations 56  \n6.4 Recommendations 57 Bibliography 58  \n7. Molecular Dynamics and Monte Carlo Simulations 60  \n7.1 Molecular Dynamics 60  \n7.2 Monte Carlo Simulations 62  \n7.3 Simulation of Molecules 63  \n7.4 Simulation of Liquids 64  \n7.5 Practical Considerations 64 Bibliography 65  \nCONTENTS ix  \n8. Predicting Molecular Geometry 67  \n8.1 Specifying Molecular Geometry 67  \n8.2 Building the Geometry 67  \n8.3 Coordinate Space for Optimizatio","cbCaibIiA1Eqxq2R","https://ap.wps.com/l/cbCaibIiA1Eqxq2R","pdf",2333953,398,"English","# Preface\n# Acknowledgments\n# Symbols Used in This Book\n# 1. Introduction\n## 1.1 Models, Approximations, and Reality\n## 1.2 How Computational Chemistry Is Used\n# Bibliography\n# Part I. BASIC TOPICS\n# 2. Fundamental Principles\n## 2.1 Energy\n## 2.2 Electrostatics\n## 2.3 Atomic Units\n## 2.4 Thermodynamics\n## 2.5 Quantum Mechanics\n## 2.6 Statistical Mechanics\n# Bibliography\n# 3. Ab initio Methods\n## 3.1 Hartree±Fock Approximation\n## 3.2 Correlation\n## 3.3 Mùller±Plesset Perturbation Theory\n## 3.4 Con®guration Interaction\n## 3.5 Multi-con®gurational Self-consistent Field\n## 3.6 Multi-reference Con®guration Interaction\n## 3.7 Coupled Cluster\n## 3.8 Quantum Monte Carlo Methods\n## 3.9 Natural Orbitals\n## 3.10 Conclusions\n# Bibliography\n# 4. Semiempirical Methods","[{\"question\":\"What topics are covered in the book’s fundamental principles section?\",\"answer\":\"It covers energy, electrostatics, atomic units, thermodynamics, quantum mechanics, and statistical mechanics.\"},{\"question\":\"Which computational method families does the book discuss beyond ab initio approaches?\",\"answer\":\"It covers semiempirical methods, density functional theory, molecular mechanics, and molecular dynamics/Monte Carlo simulations.\"},{\"question\":\"What later applications are addressed after computing methods are introduced?\",\"answer\":\"The book includes molecular geometry prediction, basis sets, molecular vibrations, population analysis, symmetry, efficient use of computer resources, and how to conduct a computational research project.\"}]","Computational Chemistry - A Practical Guide for Applying Techniques to Real-World Problems | PDF",1789975660,1003]