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

Spis treści:
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.