A Handbook of Computational Chemistry: A Practical Guide to Chemical Structure and Energy Calculations Book

Chapter 1. Chemical Calculations
1.1. Introduction
1.2. The Program
Chapter 2. Molecular Mechanics
2.1. Introduction
2.2. Applications and Parametrization
2.3. The MMP2 Program: Input and Output Examples
References
Chapter 3. Molecular Orbital Theory
3.1. Introduction
3.2. How the Programs Work
3.3. Geometries: The Z-Matrix
3.4. Geometry Optimization
3.5. Potential Surfaces
3.6. Qualitative Molecular Orbital Theory
3.7. Literature
References
Chapter 4. Semiempirical Methods
4.1. Semiempirical Molecular Orbital Theory
4.2. MINDO/3
4.3. MNDO
4.4. MOPAC Input and Output
4.5. MINDO/3 and MNDO Subject Index
References
Chapter 5. Ab Initio Methods
5.1. Ab Initio Molecular Orbital Theory
5.2. The GAUSSIAN Programs
5.3. GAUSSIAN82 Input and Output Examples
5.4. Electron Correlation
References
Appendixes
A. MOPAC Z-Matrices for Chapter 3
B. Other Useful Programs
C. Bond Length Tables
Index