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Computational chemistry : a practical guide for applying techniques to real world problems /

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Bibliographic Details
Main Author:	Young, David C., 1964-
Corporate Author:	NetLibrary, Inc
Format:	eBook
Language:	English
Published:	New York : Wiley, [2001]
Subjects:	Chemistry > Mathematics. Chemistry > Data processing. Chemistry > Computer simulation. Chemistry > methods. Chemistry > instrumentation. Mathematical Computing. Models, Theoretical. Electronic books.
Online Access:	Connect to the full text of this electronic book

Table of Contents:

Basic topics. Fundamental principles
Ab initio methods
Semiempirical methods
Density functional theory
Molecular mechanics
Molecular dynamics and Monte Carlo simulations
Predicting molecular geometry
Constructing a Z-matrix
Using existing basis sets
Molecular vibrations
Population analysis
Other chemical properties
The importance of symmetry
Efficient use of computer resources
How to conduct a computational research project
Advanced topics. Finding transition structures
Reaction coordinates
Reaction rates
Potential energy surfaces
Conformation searching
Fixing self-consistent field convergence problems
QM/MM
Solvation
Electronic excited states
Size consistency
Spin contamination
Basis set customization
Force field customization
Structure
Property relationships
Computing NMR chemical shifts
Nonlinear optical properties
Relativistic effects
Band structures
Mesoscale methods
Synthesis route prediction
Applications. The computational chemist's view of the periodic table
Biomolecules
Simulating liquids
Polymers
Solids and surfaces
Appendix: Software packages
Appendix 1: Integrated packages
Appendix 2: Ab initio and DFT software
Appendix 3: Semiempirical software
Appendix 4: Molecular mechanics/molecular dynamics/Monte Carlo software
Appendix 5: Graphics packages
Appendix 6: Special-purpose programs.