A Handbook of Computational Chemistry: A Practical Guide to Chemical Structure and Energy CalculationsISBN: 978-0-471-88211-4
Hardcover
352 pages
August 1985
 This is a Print-on-Demand title. It will be printed specifically to fill your order. Please allow an additional 10-15 days delivery time. The book is not returnable.
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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.
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.
Related Titles
Computational Chemistry & Molecular Modeling
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