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Pierre-Francois Loos 2024-06-17 18:28:45 +02:00
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2024/postHF.md
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3. Perturbation Theory (PT)
- Formal Rayleigh-Schrodinger PT
- Expression of 2nd-order energy and 1st-order wave function
- Moller-Plesset PT up to 2nd order
- 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)
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- Similarity-transformed Hamiltonian
- BCH expansion and amplitude/energy equations
- Computation of CCD energy and amplitudes
- MP2 guess and update of amplitudes