Week 1:
Lecture 1 : Why computational chemistry?
Lecture 2 : Recapitulation of the basics of quantum mechanics and introduction to ORCA program package
Lecture 3 : Installing ORCA and running your first calculations
Week 2:
Lecture 4: Hartree-Fock Approximation and Basis Set
Lecture 5: Open-Shell Systems and Spin
Lecture 6: Installing Avogadro, Visualization of orbital and population
Week 3:
Lecture 7: Electron Correlation, MP2 and Coupled Cluster
Lecture 8: Lower scaling approximation
Lecture 9: Localized orbital based method
Week 4:
Lecture 10: Geometry Optimization
Lecture 11: Finding transition states
Lecture 12: Conformational search and surface scan
Week 5:
Lecture 13. Density Functional Theory
Lecture 14: Various DFT functional and converging difficult calculations
Lecture 15: Conceptual DFT and Reactivity
Week 6:
Lecture 16: Semi-empirical methods
Lecture 17: Environmental Effect, implicit and explicit solvation
Lecture 18: Relativistic effect and spin-orbit coupling
Week 7:
Lecture 19: Basis set incompleteness error and counterpoise correction
Lecture 20: Vibrational spectroscopy, IR, and Raman spectra
Lecture 21: Visualization of vibrational modes
Week 8:
Lecture 22: Excited State and UV-Vis Spectroscopy
Lecture 23: Visualizing excited state, difference density, and natural transition orbital
Lecture 24: X-ray spectroscopy
Week 9:
Lecture 25: Electronic Circular Dichroism Spectroscopy
Lecture 26: NMR spectroscopy
Lecture 27: Predicting EPR
Week 10:
Lecture 28: Molecular Mechanism
Lecture 29: Molecular Dynamics Simulation
Lecture 30: Multiscale-Simulation QM/MM
Week 11:
Lecture 31: Multi-reference method CASSCF:
Lecture 32: Choosing an appropriate active space
Lecture 33: Perturbational and CI correction
Week 12:
Lecture 34: Energy decomposition analysis
Lecture 35: Beyond Born-Oppenheimer approximations
Lecture 36: Understanding the pitfalls of the calculations
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