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

Author: Tim Clark
Publisher: New York : Wiley, ©1985.
Edition/Format:   Print book : EnglishView all editions and formats
Summary:

Although no training in theoretical chemistry is needed, the book does assume an adequate knowledge of symmetry operations and point groups, which are used throughout.

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Additional Physical Format: Online version:
Clark, Tim, 1949-
Handbook of computational chemistry.
New York : Wiley, ©1985
(OCoLC)624459845
Material Type: Internet resource
Document Type: Book, Internet Resource
All Authors / Contributors: Tim Clark
ISBN: 0471882119 9780471882114
OCLC Number: 11519331
Notes: "A Wiley-Interscience publication."
Description: x, 332 pages : illustrations ; 24 cm
Contents: Machine derived contents note: 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.
Responsibility: Tim Clark.
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