A Handbook of Computational Chemistry

In an attempt to introduce practical chemists, experimental researchers and students to chemical structure and energy calculations, the ability to determine the structure, stability, and other properties of an unknown molecule without synthesizing it opens up new chemical possibilities and turns fantasy molecules into accessible research objects. 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.

Dr. Tim Clark is Senior Lecturer in Nursing and Applied Clinical Studies at Canterbury Christ Church University.