Handbook of Computational Chemistry – Practical Guide to Chemical Structure & Energy

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