Handbook of Computational Quantum Chemistry: (Dover Books on Chemistry)

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.

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