| L1 |
Photochemistry and photophysics: overview |
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- Introduction
- Basic concepts
- Case study: ESIPT
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| L2 |
Born-Oppenheimer approximation and beyond |
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- Adiabatic x diabatic
- TD formulation
- TI formulation
- Classical limit of nuclear motion
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| L3 |
Methods for excited states |
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- CI
- CC
- TDDFT
- MCSCF
- MR (CI and PT2)
- Overview
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| L4 |
Case studies I |
|
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| L5 |
Conical intersections |
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- Linear approximation around a crossing
- The branching space
- Characteristics of a conical intersection
- Finding conical intersections
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| L6 |
Transition probabilities and couplings |
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- Fermi’s golden rule
- Transition dipoles
- Nonadiabatic transitions
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| L7 |
Case studies II |
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- Formamide in frozen matrices
- Prebiotic synthesis of nucleic acids
- Isolated nucleobases
- Tautomers and solvents
- Microsolvated 2-aminopurine
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| L8 |
Methods for dynamics I: semiclassical propagation |
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- Semi-classical propagation
- Surface hopping: algorithm
- Surface hopping: overview
- Nuclear ensemble
- Effects of sampling
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| L9 |
Methods for dynamics II: a hierarchy of methods |
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- Wavepacket propagation
- Multiple spawning
- Semi-classical propagation
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| L10 |
Computational chemistry: critical appraisal |
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- Dependence on the method
- Single reference methods
- The best strategy
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