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
nrsbook

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 GitHub:¶ https://kthpanor.github.io/cb2070/Canvas and in theJupyter course book, respectively.