- September 1985
169.- Euro
1985. 352 Pages, Hardcover
ISBN-10: 0-471-88211-9
ISBN-13: 978-0-471-88211-4 - John Wiley & Sons









From the contents
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.