lii Table of Contents List of Examples and Exercises............. ....xi Table of Input Files..v List of To the Teacher Boxes..... Preface:About This Work Who Should Read This Book? ........xv Overview and Goals.......... Examples and Exercises. .......xxvi Organizational Structure................ ..xViii Where to Get Additional Information.... …X Typographic and Graphical Conventions............. ....x Quick Start:Running Gaussian... ,X双ii Tutorial for UNIX and VMS Systems............ …xii Converting a Structure from a Graphics Program...........xxxvii Batch Processing… …xii Tutorial for Windows Systems............. ........viji Converting a Structure from a Graphics Program...v Drag-and-Drop Execution.............. .........vii A Quick Tour of Gaussian Output....... ....xlix Part 1:Essential Concepts Techniques Chapter 1:Computational Models Model Chemistries3 An Overview of Computational Chemistry.......3 Molecular Mechanics.............. 4 Electronic Structure Methods................... .5 Model Chemistries. Defining Model Chemistries..9 Exploring Chemistry with Electronic Structure Methods111r------ Table ofContents List of Examples and Exercises xi Table ofInput Files xiv List of "To the Teacher" Boxes xxi Acknowledgments xxiii Preface: About This Work xxv Who Should Read This Book? xxv Overview and Goals xxvi Exampies and Exercises xxvi Organizational Structure xxviii Where to Get Additional Information xxx Typographic and Graphical Conventions xxx Quick Start: Running Gaussian xxxiii Tutorial for UNIX and VMS Systems xxxiii Converting a Structure from a Graphics Program xxxvii B hP . ... atc rocesslng XXXVlIl Tutorial for Windows Systems xxxviii Converting a Structure from a Graphics Program xlv Drag-and-Drop Execution xlvii A Quick Tour ofGaussian Output. xlix Part 1: Essential Concepts & Techniques Chapter 1: Computational Models & Model Chemistries 3 An Overview ofComputational Chemistry 3 Molecular Mechanics 4 Electronic Structure Methods 5 Model Chemistries 7 Defining Model Chemistries 9 References 11 Exploring Chemistry with Electronic Structure Methods Y