A handbook of computational chemistry : a practical guide to chemical structure and energy calculations

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A handbook of computational chemistry : a practical guide to chemical structure and energy calculations / Tim Clark

資料種別:: 図書
出版情報:: New York : Wiley, c1985
形態:: x, 332 p. ; 24 cm
シリーズ名:: A Wiley-Interscience publication <BA00493885>
著者名:: Clark, Tim, 1949- <DA01377412>
ISBN:: 9780471882114 [0471882119]
書誌ID:: BA00789994

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注記:

Includes bibliographies and index

主題:

Molecular structure--Computer programs

言語:

英語

目次情報:

Chemical Calculations / Chapter 1：

Introduction / 1.1：

The Program / 1.2：

Molecular Mechanics / Chapter 2：

Applications and Parametrization / 2.1：

The MMP2 Program: Input and Output Examples / 2.3：

References

Molecular Orbital Theory / Chapter 3：

How the Programs Work / 3.1：

Geometries: The Z-Matrix / 3.3：

Geometry Optimization / 3.4：

Potential Surfaces / 3.5：

Qualitative Molecular Orbital Theory / 3.6：

Literature / 3.7：

Semiempirical Methods / Chapter 4：

Semiempirical Molecular Orbital Theory / 4.1：

MINDO/3 / 4.2：

MNDO / 4.3：

MOPAC Input and Output / 4.4：

MINDO/3 and MNDO Subject / 4.5：

Index

Ab Initio Methods / Chapter 5：

Ab Initio Molecular Orbital Theory / 5.1：

The GAUSSIAN Programs / 5.2：

GAUSSIAN82 Input and Output Examples / 5.3：

Electron Correlation / 5.4：

Appendixes

MOPAC Z-Matrices for Chapter 3 / A：

Other Useful Programs / B：

Bond Length Tables / C：

Chemical Calculations / Chapter 1：

Introduction / 1.1：

The Program / 1.2：

Molecular Mechanics / Chapter 2：

Applications and Parametrization / 2.1：

The MMP2 Program: Input and Output Examples / 2.3：

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