Course literature

The course presentation will be based on multiple sources of literature, including

(NRS): Principles and Practices of Molecular Properties by Norman, Ruud and Saue, Wiley, (2018), https://onlinelibrary.wiley.com/doi/book/10.1002/9781118794821
(FJ): Introduction to Computational Chemistry by Jensen, Wiley, (2017).
(SO): Modern Quantum Chemistry by Szabo and Ostlund, Dover, (1996). Reprint of the McGraw-Hill Publishing Company, New York, 1989 edition
(DB): Group Theory in Chemistry by David Bishop, Dover, (1993). Reprint of The Clarendon Press, Oxford, 1973 edition

Reading guidelines

Lecture	Topic	Book chapter/section
1	Hilbert space for electronic wave functions	NRS: 2
2	Generators of rotation for electronic wave functions	NRS: 4.3
3	Interpretation of many-electron wave functions	NRS: 1
4	Matrix elements, BO approximation	SO: 2.3; NRS: 6.1; FJ: 3.1
5	Hartree–Fock equation	SO: 3.1-3.2; FJ: 3.2-3.3
6	Canonical Hartree–Fock equation	SO: 3.2-3.3; FJ: 3.2-3.4
7	Koopmans and Brillouin theorems	SO: 3.3; FJ: 3.4
8	Self-consistent field (SCF) solution	SO: 3.4; FJ: 3.5
9	Spin operators for multi-electron systems	SO: 2.5
10	Spin-adapted configurations	SO: 2.5
11	Symmetry and molecular point groups	NRS: 4; DB 2.3, 3
12	Matrix representations of symmetry groups	NRS: 4; DB 5, 6, 7
13	Spectroscopic selection rules	NRS: 4
14	Configuration interaction	FJ: 4.2-4.3
15	Rayleigh–Schrödinger perturbation theory	FJ: 4.8
16	Møller–Plesset perturbation theory	FJ: 4.8

Exercises

Material for the computer exercises and problem sessions are made available on Canvas and in the Jupyter course book, respectively.