Theory and Practice of MO Calculations on Organic Molecules

A. Introduction I Introductory Remarks II Mathematical Introduction III Quantum Mechanical BackgroundB. Theory of Closed Electronic Shells IV Non-Empirical or Hartree-Fock MO Theory V Semi-Empirical MO Theories VI Excited and Ionized States in the Framework of Closed Shell MO Theories VII Hybrid Atomic Orbitals (HAO) and Localized Molecular Orbitals (LMO) VIII Limitations of Molecular Orbital Theories IX Applications of MO Theory to Closed Shell ProblemsC. Theory of Open Electronic Shells X Open Shell SCF Theories XI Limitations and Applications of Open Shell SCF TheoriesD. Practical aspects of MO Computations XII Basis Sets for Molecular Orbital Calculations XIII Information on Selected Computer Programs XIV Closing RemarksE. Appendix XV Detailed Formalisms of Roothaanfs SCF Theories