Handbook of Computational Quantum Chemistry

Handbook of Computational Quantum Chemistry

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Quantum chemistry forms the basis of molecular modeling, a tool widely used to obtain important chemical information and visual images of molecular systems. Recent advances in computing have resulted in considerable developments in molecular modeling, and these developments have led to significant achievements in the design and synthesis of drugs and catalysts. This comprehensive text provides upper-level undergraduates and graduate students with an introduction to the implementation of quantum ideas in molecular modeling, exploring practical applications alongside theoretical explanations.
Written in a straightforward and accessible manner, this Handbook of Computational Quantum Chemistry encompasses such topics as the Hartree-Fock method; matrix SCF equations; the implementation of the closed-shell case; and an introduction to molecular integrals that extends to their implementation. Other topics and subtopics include open shells; population analysis; molecular symmetry and symmetry orbital transformations; linear multi-determinant methods; core potentials; time-dependent perturbations; density functional theory; and implementation of the Kohn-Sham equations. The text concludes with helpful suggestions for additional reading.
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Product details

  • Paperback | 832 pages
  • 169 x 215 x 43mm | 857g
  • New York, United States
  • English
  • Illustrations, unspecified
  • 0486443078
  • 9780486443072
  • 890,307

Table of contents

1. Mechanics and molecules
2. The Hartree–Fock method
3. The matrix SCF equations
4. A special case: closed shells
5. Implementation of the closed-shell case
6. Improvements: tools and methods
7. Molecular integrals: an introduction
8. Molecular integrals: implementation
9. Repulsion integral storage
10. “Virtual orbitals”
11. Choice of tools
12. Open shells: implementing UHF. 12. WEB source for the SCF code
13. Population analysis
14. The general MO functional
15. Spin-restricted open shell
16. Banana skins: unexpected disasters
17. Molecular symmetry
18. Symmetry orbital transformations
19. A symmetry-adapted SCF method
20. Linear multi-determinant methods
21. The valence bond model.
22. Doubly-occupied MCSCF
23. Interpreting the McWeenyan
24. Core potentials
25. Practical core potentials
26. SCF perturbation theory
27. Time-dependent perturbations: RPA
28. Transitions and stability
29. Two-electron transformations
30. Geometry optimisation: derivatives
31. The semi-empirical approach
32. Density functional theory
33. Implementing the Kohn–Sham equations
34. Semi-numerical methods
35. Additional reading and other material
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