Dr. Joseph N. Grima
Department of Chemistry
University of Malta, Msida, MSD 06, MALTA

2. Quantum mechanical calculations

  I - The concepts
1. Introduction
2. Solving the SWE for one-electron atoms
3. Some general considerations for solving polyelectron systems
• Exact and non-exact solutions
• The Born-Oppenheimer approximation
• Spin orbitals
• The orbital approximation and Slater determinants
• Assigning of electrons to orbitals
• Illustration - Solving the SWE for a 'pseudo helium atom'
4. Molecular orbitals (exemplified by the hydrogen molecule) 
• The molecular orbitals
• The Hamiltonian
• The SWE for the hydrogen molecules.
  II - The methods
1. Use of the SWE to solve real problems
• The variation principle
• Secular equations 
2. Ab initio calculations
• Self-consistent Calculations
(a) Hartree-Fock (HF) equations
(b) RHF and UHF methods
• Post Self-Consistent Field Calculations
(a) Configuration Interaction
(b) MP calculations
• Classical ab initio methods
• DFT methods
3. Semi-empirical calculations
• The different semi-empirical methods
• Applications of semi-empirical calculations