1.0 KiB
1.0 KiB
Post Hartree-Fock Methods
- Introduction
- Correlation energy
- Notations
- Outlines
- Configuration Interaction (CI)
- CI wave function ansatz
- Excited determinants
- Truncated CI and Pople diagram
- Size of FCI space
- CI energy and eigenvalue problem
- Structure of the CI matrix
- Slater-Condon rules
- Size consistency
- Perturbation Theory (PT)
- Formal Rayleigh-Schrodinger PT
- Expression of 2nd-order energy and 1st-order wave function
- Moller-Plesset PT up to 2nd order (0th and 1st order)
- Pople diagram and convergence
- Computation of MP2 correlation energy (with AO-to-MO transformation)
- Coupled Cluster (CC)
- CC wave function ansatz
- Wave operator, excitation operators, etc
- CC vs CI: cluster analysis
- Formal CC theory
- CC energy
- Pople diagram
- Variational CC
- Unitary CC
- Similarity-transformed Hamiltonian
- BCH expansion and amplitude/energy equations
- Computation of CCD energy and amplitudes
- MP2 guess and update of amplitudes