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

Published New York : Wiley, [1985] ©1985

Copies

Location	Call no.	Vol.	Availability
W'PONDS	541.22 Cla/Hoc		AVAILABLE

Description x, 332 pages : illustrations ; 24 cm Series Wiley-Interscience publication Wiley-Interscience publication. 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 Analysis Chemistry Numerical methods Notes "A Wiley-Interscience publication." Bibliography Includes bibliographies and index Subject Computer programs. Molecular structure -- Computer programs. Molecular structure. LC no. 84027055 ISBN 0471882119

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