Short description This book focuses on the theory and applications of molecular modeling. A mathematical introduction, practice problems in every chapter, laboratory exercises, and small research projects provide the student with the tools needed to succeed in computational chemistry.
From the contents Preface to the Third Edition.
Preface to the Second Edition.
Preface to the First Edition.
Chapter 1. Iterative Methods.
Chapter 2. Applications of Matrix Algebra.
Chapter 3. Curve Fitting.
Chapter 4. Molecular Mechanics: Basic Theory.
Chapter 5. Molecular Mechanics II: Applications.
Chapter 6. Huckel Molecular Orbital Theory I: Eigenvalues.
Chapter 7. Huckel Molecular Orbital Theory II: Eigenvectors.
Chapter 8. Self-Consistent Fields.
Chapter 9. Semiempirical Calculations on Larger Molecules.
Chapter 10. Ab Initio Molecular Orbital Calculations.
