Course Material

Monday, 18 September

General aspects of the electronic ground state:

• genAspects-Cluj.pptx

Introduction to Jupyter notebooks:

• install.ipynb

• jupyter_student.ipynb

• jupyter_instructor.ipynb

Tuesday, 19 September

Hartree–Fock:

• hartree-fock_student.ipynb

• hartree-fock_instructor.ipynb

DFT:

• dft_student.ipynb

• dft_instructor.ipynb

Wednesday, 20 September

Structure optimization:

• optimization.pdf

• optimization_student.ipynb

• optimization_instructor.ipynb

Constructing the potential energy surface by interpolation:

• IMMM-Cluj.pptx

• impes_student.ipynb

• impes_instructor.ipynb

Files for the notebook:

• • im.py

  • h2o_hf_database.h5

Thursday, 21 September

Vibrational spectroscopy:

• vib_spec_student.ipynb

• vib_spec_instructor.ipynb

• dichloroethylene_ir_spectrum.png

• dichloroethylene_ir_spectrum2.png

Friday, 22 September

Time-dependent DFT:

• tddft_student.ipynb

• tddft_instructor.ipynb

Image files for the notebook:

• • • ct_behaviour.png

    • ct_effects.png

    • em_spectrum.png

    • ethylene.png

    • jablonski_diagram.png

    • processes.svg

    • waterXray.png

Visualization:

• visualize.ipynb