Course Material

19 March 2025

• geneva_hartree_fock_student.ipynb

• geneva_dft_student.ipynb

20 March 2025

• Slides: eChem_Geneva_20_March_2025.pdf

• Part 1: optimization_algorithms_student.ipynb

• Part 2: retinal chromophore

  • retinal_chromophore_student.ipynb

  • cis_gs_opt_vib.h5

  • trans_gs_opt_vib.h5

  • gs_cis.xyz

  • gs_trans.xyz

  • s1_trans.xyz

• Extra: ethylene_dimer.ipynb