Quantum Chemistry, NWI-MOL406, 2nd quarter 2023/2024, 3EC
Material:
What we will do:
On Brightspace:
Lectures & Problems (werkcollege)
Lecture slides (updated for 2023),
Kohanoff: Chapter 3-3.1
Problems & Answers
(Coulomb and exchange integrals, energy expressions)
Lecture slides (2023),
Kohanoff: Chapter 3-3.1
Problems & Answers
(Lagrange undetermined multiplier method & HF equations for two electrons)
Lecture slides (2023),
Problems & Answers
(Basis sets, see also: EMSL basis set exchange)
Lecture slides (2023),
notes (week4)
Problems & Answers
(HF uniform electron gas)
Lecture slides,
notes (weeks 4 & 5),
Kohanoff: 4.2-4.2.4, 4.3.1, 5.1-5.1.2
Problems & Answers
(Functionals, external potentials, double counting, eigenvalues)
Lecture slides,
notes (weeks 4 & 5 & 6),
Kohanoff: 5.2, 5.2.1, 5.4, (6.2)
Problems & Answers
(Rehearsing basis sets and DFT)
Lecture slides,
Kohanoff: 3.2, 3.2.1, 3.2.2, 3.2.3
Problems & Answers
Example exam & Answers (beware: an example when the subjects of the 7nd week were not yet part of the course and all exams were still 3 hours)
Computer exercises and assignments
We will start in the 4th week, i.e. on November 29, Wednesday afternoon in HG00.023. We'll use ubuntu.
We have practical sessions in the 4th (November 29), 5th (December 6), 6th (December 13) and 7nd (December 20) week.
The calculations have to be done individually, but further you
can help each other and discuss as much as you like.
You will have to write a report on the assignments. The report has to be written individually and by yourself (no chat or other AI) and needs to submitted as pdf files(s) via brightspace (activities/assignments), ultimately on January 28, 2024.
Additional material
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Last updated: November 6, 2023