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□-» Ab initio calculations - Methods and applications in chemistry

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 Title:  Ab initio calculations - Methods and applications in chemistry
Division:  Theory & Comput. / Springer / English
Author/Editor:  Petr Carsky, Miroslov Urban    Star:  
ISBN: 3540100059
Introduce Date:  2008年06月17日17:36 , Release Date:  2008年06月17日17:56
Introducer:  Metalcarbene , Rate: 4/114  
Format:  pdf(scanned)  Download 

Comment:    Reason:

Appraiser: 0oovero0  Grade: +3  Reason: ( 不错 )
Description:

Contents
1. Introduction
2. Basis Set
2.A. Fundamental Concepts and General Description
2.8. Slater*Type Orbitals
2.C. Gaussian-Type Functions
2.0. Contracted Gaussian Basis Sets
2.E. Gaussian Expansion of Slater-Type Orbitals
2.F. Polarization Functions
2.G. Off-Centered Gaussian Functions
2.H. Comparison of Slater-Type and Contracted Gaussian
Basis Sets 43
2.1. Remarks on the Selection of the Basis Set
3. SCF Calculations 54
3.A. Integrals over Slater-Type Orbitals
3.8. Integrals over Gaussian-Type Functions
3.C. Computer Time Saving in Evaluation of Integrals
3.0. Computer Time Saving in the SCF Procedure
4. Correlation Energy
4.A. Definition and Origin of the Correlation Energy
4.B. Conservation of the Correlation Energy
4.C. Empirical Calculations
4.0. Configuration Interaction
4.E. Independent Electron Pair Approximation
4.F. Cluster Expansion of the Wave Function
4.G. Many-Electron Theory of Sinanoglu
4.H. Coupled-Pair Many-Electron Theory
4.1. Coupled-Electron Pair Approximation
4.J. Perturbation Calculations
4.K. Numerical Treatment of Perturbation Expressions
4.L. Basis Set Dependence
4.M. Size Consistency
5. Applications
5.A. Molecular Geometries
5.B. Force Constants
5.C. Barriers to Internal Rotation and Inversion
5.0. Potential Curves
5.E. Thermochemistry
5.F. Chemical Reactivity
5.G. Ionization Potentials
5.H. Intermolecular Interactions
5.1. Solvation
5.J. Presence and Future
Appendix A: Atomic Units
Appendix B: Most Common Computer Programs
References
Subject Index

http://www.amazon.co.uk/Ab-initi ... istry/dp/3540100059

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