Computer labs

The course comprises five computer exercises:

• 1. Orbitals and one-particle densities

• 2. Fock matrices and the SCF procedure

• 3. Dissociation of covalent bonds

• 4. Group theory and spatial symmetries of wave functions

• 5. Electron correlation

Exercises are to be solved with use of the VeloxChem software. Template notebooks are provided for all exercises and you are to complete the notebooks as to find the answers to the questions in the exercises.

Examination

Completed notebooks serve as reports and are to be handed in and discussed in an oral examination (independent from the final oral exam).