Course Material

 Online tutorial:

• Introduction to Jupyter notebooks: ccec_notebook_basics.ipynb
• Notebook with solutions: ccec_notebook_basics_instructor.ipynb
• Slides: CCEC_introduction_to_notebooks.pdf

 Monday:

• Slides: CCEC_welcome.pdf
• Basis sets: 1_basis-sets_orbitals.ipynb
• Hartree–Fock: 2_hartree-fock.ipynb
• Density Functional Theory (DFT): 3_dft.ipynb
• Environment, QM/MM: 4_qmmm_cpcm.ipynb
• Visualization: 5_visualization.ipynb

Tuesday:

• Session1_Thermochemistry_ReactionEnergies.ipynb
• Session2_Thermochemistry_Conformers.ipynb
• Session3_Electrochemistry.ipynb
• Session4_MolecularProperties.ipynb

Wednesday:

• Optimization: 1_opt.ipynb
• Vibrational analysis: 2_vib.ipynb
• Experimental IR spectrum: ethane_ir.csv
• Transition state search: 3_ts.ipynb

Thursday

• spectroscopy-student.ipynb
• spectroscopy-workflow.ipynb
• visualization.ipynb