Configuration Interaction and Coupled Cluster Methods

Brian C. Hoffman

• The Correlation Energy
• The Configuration Interaction (CI) Approach
  • Matrix Mechanics Viewpoint
  • Variational Minimization Viewpoint
  • CI Energy Expression and Density Matrices
• CI Space Selection
  • Full CI and the Dimension of the CI Space
  • Excitation Based Selection Schemes
  • Multi-Reference CI Selection Schemes
  • Restricted Active Space (RAS) Selection Schemes
  • Miscellaneous Selection Schemes
• Size Consistency and Size Extensivity
• The Correlation Energy Revisited
• The Coupled Cluster (CC) Approach
  • An Exponential Ansatz
  • The CC Energy and Amplitude Equations
  • Power Series Expansion and Truncation
  • Practical CC Theory and the Hausdorff Expansion
• Bibliography
• About this document ...