Course Identification

1. Wavefunction ab initio theory – a very quick introduction
   1. Hartree-Fock theory and hence molecular orbitals: exact in the mean-field approximation
   2. Electron correlation: nature’s ‘chemical glue
      1.   Many-body perturbation theory
      2. Configuration interaction (CI) and the size-extensivity problem
      3. Coupled cluster theory: the gold standard
   3. Natural orbitals: generalization of molecular orbitals for correlated methods
2. Density functional theory: semiempirical methods done right
   1. Kohn-Sham theory
   2. LDA: exact for homogenous electron gas (HEG)
   3. GGA and meta-GGA functionals: moving beyond the HEG
   4. Hybrid functionals: de facto standard for practical molecular applications
   5. Double hybrids: blurring the line between WFT and DFT
3. Density analysis
   1. QTAIM or Quantum Theory of Atoms in Molecules (“Bader analysis”): chemical bonding from the perspective of the electron density
   2. Hirshfeld (stockholder) analysis
4. Orbital analysis
   1. Natural population analysis
   2. Mulliken and why it is worse than useless
   3. Frontier orbital analysis
5. Atomic partial charges: the bigger picture
6. A very brief introduction to conceptual DFT
   1. Putting empirical concepts like the electron affinity on a solid foundation
7. Covalent bonding from WFT and DFT perspectives
   1. The role of near-degeneracy correlation
8. Noncovalent interactions from WFT and DFT perspectives
   1. Symmetry-adapted perturbation theory as a tool to interpret noncovalent interactions
   2. Analyzing different types of NCIs: hydrogen bonds, halogen bonds, cation-pi, pi-stacking, rare gas complexes,…
9. Beyond electronic structure: Zero-point vibrational energy and thermal corrections
   1. Quasilinear and quasisymmetric molecules
10. Relativistic corrections
    1. The Dirac equation for hydrogen-like atoms, and what its solution means
    2. Scalar relativistic effects
    3. Spin-orbit coupling

Homework and additional information via Moodle.

* have an understanding of chemical bonding that transcends the simplistic MO picture

* be familiar enough with the main electronic structure methods to make an informed decision about the reliability of reported calculations

Frank Jensen, "Introduction to Computational Chemistry, 3rd Edition" (Wiley, 2016)

https://weizmann.primo.exlibrisgroup.com/permalink/972WIS_INST/1mfip9o/alma993403188403596

Additional reading (mostly review articles) as assigned throughout the course.