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