Quantum Chemistry, NWI-MOL406, 2nd quarter 2022/2023, 3EC
Material:
What we will do:
On Brightspace:
Lectures & Problems (werkcollege)
Lecture slides (2022),
Kohanoff: Chapter 3-3.1
Problems & Answers
(Coulomb and exchange integrals, energy expressions)
Lecture slides (2022),
Kohanoff: Chapter 3-3.1
Problems & Answers
(Lagrange undetermined multiplier method & HF equations for two electrons)
Lecture slides (2022),
Problems & Answers
(Basis sets, see also: EMSL basis set exchange)
Lecture slides (2022),
notes (week4)
Problems & Answers
(HF uniform electron gas)
Lecture slides (2021),
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 (2022),
notes (weeks 4 & 5 & 6),
Kohanoff: 5.2, 5.2.1, 5.4, (6.2)
Problems & Answers
(Rehearsing basis sets and DFT)
Lecture slides (2022),
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)
Computer exercises and assignments
We will start in the 3rd week, i.e. on November 23, Wednesday afternoon in HG00.206. We'll use ubuntu.
We have practical sessions in the 3rd (November 23), 5th (December 7), 6th (December 14) and 7nd (December 21) 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 needs to submitted as pdf files(s) via brightspace (activities/assignments), ultimately on January 27, 2023.
Additional material
Back to [ Theoretical and Computational Chemistry
| IMM
| Science Faculty
| RU ]
Last updated: November 1, 2022